Details of the Drug

General Information of Drug (ID: DMFAVB5)

Drug Name
BRD9539
Synonyms BRD-9539; BRD 9539
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 399.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H21N3O3
IUPAC Name
2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
Canonical SMILES
C1=CC=C(C=C1)CCCN2C3=C(C=C(C=C3)C(=O)O)N=C2NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H21N3O3/c28-22(18-11-5-2-6-12-18)26-24-25-20-16-19(23(29)30)13-14-21(20)27(24)15-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,29,30)(H,25,26,28)
InChIKey
WPXMEOBILYVKBC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73755260
ChEBI ID
CHEMBL3414617
CAS Number
1374601-41-8
TTD ID
D0RO9T
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone-lysine N-methyltransferase EHMT2 (EHMT2) TTS6RZT EHMT2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A small-molecule probe of the histone methyltransferase G9a induces cellular senescence in pancreatic adenocarcinoma. ACS Chem Biol. 2012 Jul 20;7(7):1152-7.