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]
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
ChEBI ID
CHEMBL4521971
TTD ID
D0P2EH
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.