HDAC-IN-31

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HDAC-IN-31 is a potent, selective and orally active HDAC inhibitor with IC₅₀s of 84.90, 168.0, 442.7, >10000 nM for HDAC1, HDAC2, HDAC3, HDAC8, respectively. HDAC-IN-31 induces apoptosis and cell cycle arrests at G2/M phase. HDAC-IN-31 shows good antitumor efficacy. HDAC-IN-31 has the potential for the research of diffuse large B-cell lymphoma.

For research use only. We do not sell to patients.

HDAC-IN-31 Chemical Structure

CAS No. : 1916505-13-9

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HDAC HDAC1 HDAC2 HDAC3 HDAC4 HDAC5 HDAC6 HDAC7 HDAC8 HDAC9 HDAC10 HDAC11 HD1 HD2

Biological Activity
Purity & Documentation
References
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Description

IC₅₀ & Target^[1]

HDAC1

84.90 nM (IC₅₀)

HDAC2

168.0 nM (IC₅₀)

HDAC3

442.7 nM (IC₅₀)

HDAC8

>10000 nM (IC₅₀)

Cellular Effect

Cell Line	Type	Value	Description	References
786-0	IC₅₀	0.6 μM Compound: 24g	Antiproliferative activity against human 786-O cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human 786-O cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
A549	IC₅₀	2.85 μM Compound: 24g	Antiproliferative activity against human A549 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human A549 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
CCRF-CEM	IC₅₀	0.48 μM Compound: 24g	Antiproliferative activity against human CCRF-CEM cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human CCRF-CEM cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
COLO-678	IC₅₀	8.02 μM Compound: 24g	Antiproliferative activity against human COLO-678 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human COLO-678 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
CWR22R	IC₅₀	1.14 μM Compound: 24g	Antiproliferative activity against human 22Rv1 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human 22Rv1 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
DOHH-2	IC₅₀	0.39 μM Compound: 24g	Antiproliferative activity against human DOHH-2 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human DOHH-2 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
HCT-116	IC₅₀	1.16 μM Compound: 24g	Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
HT-29	IC₅₀	2.41 μM Compound: 24g	Antiproliferative activity against human HT-29 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human HT-29 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
HuT78	IC₅₀	0.8 μM Compound: 24g	Antiproliferative activity against human HuT78 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human HuT78 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
MDA-MB-231	IC₅₀	2.29 μM Compound: 24g	Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
MOLT-4	IC₅₀	0.38 μM Compound: 24g	Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
NCI-H441	IC₅₀	2.62 μM Compound: 24g	Antiproliferative activity against human NCI-H441 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human NCI-H441 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
NCI-H460	IC₅₀	1.58 μM Compound: 24g	Antiproliferative activity against human NCI-H460 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human NCI-H460 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
Rec1	IC₅₀	0.33 μM Compound: 24g	Antiproliferative activity against human REC1 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human REC1 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
RS4-11	IC₅₀	0.47 μM Compound: 24g	Antiproliferative activity against human RS4-11 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human RS4-11 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
SK-OV-3	IC₅₀	3.17 μM Compound: 24g	Antiproliferative activity against human SK-OV-3 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human SK-OV-3 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
SU-DHL-2	IC₅₀	0.51 μM Compound: 24g	Antiproliferative activity against human SUDHL2 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human SUDHL2 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
TMD8	IC₅₀	0.31 μM Compound: 24g	Antiproliferative activity against human TMD8 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human TMD8 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]

In Vitro

HDAC-IN-31 (compound 24g) (2 µM) shows growth-inhibitory activities with the inhibition rate of 2.32%, 44.01%, 48.53%, 64.94% for TMD-8, HCT 116, A549, MDA-MB-231 cells^[1].
HDAC-IN-31 (1 µM) shows selectivity with the IC₅₀s of 84.9, 168.0, 442.7, >10000 nM for HDAC 1, HDAC 2, HDAC 3, HDAC 8, and 81.20%, 84.43%, 88.07%, 92.34%, 96.88%, 91.98% enzyme activity for HDAC4, HDAC 5,HDAC 7, HDAC9, HDAC 6, HDAC 11, respectively^[1].
HDAC-IN-31 (2.5, 5, 7.5, 10 µM; 24 h) increases the expression of HDAC1, Ace-H3, Ace-H4, Cleaved PARP, Cleaved Caspase-3 in a dose-dependent manner^[1].
HDAC-IN-31 (0-4 µM; 24 h)induce apoptosis and cell cycle arrests in G2/M phase in a dose-dependent manner^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Cell Proliferation Assay^[1]

Cell Line:	MDA-MB-231, A549, NCI-H460, HCT-116,SK-OV-3, HT-29, COLO 678, NCI-H441, 22Rv1, 786-O, TMD-8, DOHH-2, CCRF-CEM, SU-DHL-2, REC-1, MOLT-4, HUT-78, RS4;11 cells
Concentration:	0-20 µM
Incubation Time:	72 h
Result:	Showed a broad spectrum of antitumor activity with the IC₅₀s of 2.29, 2.85, 1.58, 1.16, 3.17, 2.41, 8.02, 2.62, 1.14, 0.60, 0.31, 0.39, 0.48, 0.51, 0.33, 0.38, 0.80, 0.47 µM for MDA-MB-231, A549, NCI-H460, HCT-116, SK-OV-3, HT-29, COLO 678, NCI-H441, 22Rv1, 786-O, TMD-8, DOHH-2, CCRF-CEM, SU-DHL-2, REC-1, MOLT-4, HUT-78, RS4;11 cells, respectively.

Western Blot Analysis^[1]

Cell Line:	TMD-8 cells
Concentration:	2.5, 5, 7.5, 10 µM
Incubation Time:	24 h
Result:	Promoted the HDAC1, HDAC2, HDAC3 substrate Ace-H3 and Ace-H4 acetylation with a dose-dependent manner.

Apoptosis Analysis^[1]

Cell Line:	TMD-8 cells
Concentration:	0.5, 1, 2, 4 µM
Incubation Time:	24 h
Result:	Induced cell apoptosis at a concentration-dependent manner.

Cell Cycle Analysis^[1]

Cell Line:	TMD-8 cells
Concentration:	250, 500, 1000 nM
Incubation Time:	24 h
Result:	Arrested the cell cycle at G2/M phase in a dose-dependent manner.

In Vivo

HDAC-IN-31 (2 mg/kg for i.v.; 10, 100 mg/kg for p.o.) shows good bioavailability with a significant dose dependent manner^[1].
HDAC-IN-31 (50, 100 mg/kg; p.o, daily for 21 consecutive days) shows good antitumor efficacy in a TMD-8 xenograft model without obvious toxicity^[1].
Pharmacokinetic Parameters of HDAC-IN-31 in mice^[1].

Parameters	Unit	24 g (25 mg/kg)
C_max	ng·h·mL^-1	3100±231
T_1/2(po)	h	4.4±0.3
AUC_0-inf(iv)	ng·h·mL^-1	1040±142
AUC_0-inf(po)	ng·h·mL^-1	5180±252
MRT_PO	h	2.6±0.4
F	%	39.9±2.1

ICR mouse; 2 mg/kg for i.v.; 25 mg/kg for p.o.^[1].
Pharmacokinetic Parameters of HDAC-IN-31 in tumor models^[1].

Parameters	Unit	po (25 mg/kg)	po (50 mg/kg)	po (100 mg/kg)
C_max	ng·h·mL^-1	1700±317	14700±1024	10700±1001
AUC_0-t	ng·h·mL^-1	1220±242	9710±314	9740±230
AUC_0-inf	ng·h·mL^-1	1230±165	9730±341	9770±332
MRT_0-t	h	0.750±0.043	0.812±0.023	1.43±0.56
MRT_0-inf	h	0.805±0.086	0.821±0.041	1.51±0.32

Mouse; 25, 50, 100 mg/kg for p.o.^[1].
Pharmacokinetic Parameters of HDAC-IN-31 in tumor models^[1].

PK parameters	Unit	iv (2 mg/kg)	po (10 mg/kg)	po (100 mg/kg)
C_max	ng·h·mL^-1		3960±413	58300±1352
T_1/2	h	0.427±0.016	1.31±0.27	1.63±0.52
AUC_0-inf	ng·h·mL^-1	1250±132	2670±286	57200±1047
MRT	h	0.402±0.032	0.919±0.052	0.897±0.041
CL	mL·kg·min^-1	27.2±1.2
F	%		45.6±1.2	91.8±2.3

ICR mice; 2 mg/kg for i.v.; 10, 100 mg/kg for p.o.^[1].
Pharmacokinetic Parameters of HDAC-IN-31 in tumor models^[1].

PK parameters	Unit	Monkey		Dog
		iv (1 mg/kg)	po (10 mg/kg)	iv (1 mg/kg)	po (10 mg/kg)
C_max	ng·h·mL^-1		8520±301		4740±243
T_1/2	h	4.31±0.56	9.14±0.32	1.65±0.41	1.51±0.33
AUC_0-inf	ng·h·mL^-1	15700±1842	53200±1241	2550±365	15100±2004
MRT	h	3.41±0.12	8.28±0.32	2.26±0.41	2.71±0.32
CL	mL·kg·min^-1	1.35±0.21		6.72±0.35
Vd_ss	L·kg^-1	0.34±0.22		0.55±0.04
F	%		27.6±2.1		58.9±1.2

Dogs and monkeys; 1 mg/kg for i.v., 10 mg/kg for p.o. for monkey; 1 mg/kg for i.v., 10 mg/kg for p.o. for dog^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Model:	ICR mice^[1]
Dosage:	2 mg/kg for i.v.; 25 mg/kg for p.o.(DMSO/PEG200/saline = 20:20:60, v/v/v)
Administration:	I.v. or p.o.
Result:	Showed high oral bioavailability (F=40%).

Animal Model:	Mouse^[1]
Dosage:	25, 50, 100 mg/kg
Administration:	P.o.
Result:	Did not exhibit a significant dose dependent for oral administration.

Animal Model:	ICR mice^[1]
Dosage:	2, 10, 100 mg/kg (into the form of hydrochloride)
Administration:	2 mg/kg for i.v.; 10, 100 mg/kg for p.o.
Result:	Showed good bioavailability with a significant dose dependent.

Animal Model:	Dogs and monkeys^[1]
Dosage:	1, 10 mg/kg
Administration:	1 mg/kg for i.v.; 10 mg/kg for p.o.
Result:	Showed good pharmacokinetic characteristics for different species.

Animal Model:	5-6 weeks, female CB.17 SCID mice (TMD-8 tumor xenografts)^[1]
Dosage:	50, 100 mg/kg
Administration:	P.o, daily for 21 consecutive days
Result:	Inhibited the tumor growth with the inhibition rate of 77% and had no significant effect on the internal organs of mice at 100 mg/kg/d.

Molecular Weight

412.48

Formula

C₂₅H₂₄N₄O₂

CAS No.

1916505-13-9

SMILES

O=C(NC1=CC=CC=C1N)C2=CC=C(CN3C(/C(CCC3)=C/C4=NC=CC=C4)=O)C=C2

Shipping

Room temperature in continental US; may vary elsewhere.

Storage

Please store the product under the recommended conditions in the Certificate of Analysis.

Purity & Documentation

Handling Instructions (2659 KB)

References

[1]. Cui H,et al. Design and synthesis of HDAC inhibitors to enhance the therapeutic effect of diffuse large B-cell lymphoma by improving metabolic stability and pharmacokinetic characteristics. Eur J Med Chem. 2022 Feb 5;229:114049. [Content Brief]

HDAC-IN-31 Related Classifications

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Help & FAQs

Do most proteins show cross-species activity?
Species cross-reactivity must be investigated individually for each product. Many human cytokines will produce a nice response in mouse cell lines, and many mouse proteins will show activity on human cells. Other proteins may have a lower specific activity when used in the opposite species.

Keywords:

HDAC-IN-311916505-13-9ApoptosisHDACHistone deacetylasesdiffuse large B-cell lymphomaantitumorselectiveorally activeG2/MTMD-8 tumor xenograftsInhibitorinhibitorinhibit

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