Details of the Drug

General Information of Drug (ID: DMFP316)

Drug Name

A-196

Synonyms

1982372-88-2; 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine; A 196; SGC A-196; Cyclopentyl-(6,7-dichloro-4-pyridin-4-yl-phthalazin-1-yl)-amine; GTPL8949; CHEMBL4521971; SCHEMBL17968181; BDBM223981; EX-A4473; s7983; AKOS032945052; ZINC521836458; CCG-268144; CS-5613; NCGC00387310-01; AK685671; BS-15880; HY-100201; A-196, >=98% (HPLC); A-196 (3); Q27074057; 6,7-Dichloro-N-cyclopentyl-4-(4-pyridinyl)-1-phthalazinamine; ClC=1C=C2C(=NN=C(C2=CC=1Cl)NC1CCCC1)C1=CC=NC=C1

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

359.2

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H16Cl2N4
IUPAC Name: 6,7-dichloro-N-cyclopentyl-4-pyridin-4-ylphthalazin-1-amine
Canonical SMILES: C1CCC(C1)NC2=NN=C(C3=CC(=C(C=C32)Cl)Cl)C4=CC=NC=C4
InChI: InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 117072548
TTD ID: D0P2EH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone-lysine N-methyltransferase KMT5B (KMT5B)	TTJGV7F	KMT5B_HUMAN	Inhibitor	[2]
Histone-lysine N-methyltransferase KMT5C (KMT5C)	TT7H3YM	KMT5C_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Epigenetics and beyond: targeting writers of protein lysine methylation to treat disease. Nat Rev Drug Discov. 2021 Apr;20(4):265-286.
2	The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity. Nat Chem Biol. 2017 Mar;13(3):317-324.