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]
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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

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]

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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.