Details of the Drug

General Information of Drug (ID: DMGWZA3)

Drug Name

PMID25974391C34

Synonyms

GTPL8396; BDBM50148478; AKOS004992742; MCULE-8876093508; J3.601.438E; 4QH

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

499.5

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H25N3O7S
IUPAC Name: 3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
Canonical SMILES: CN1C2=C(C=C(C(=C2)NS(=O)(=O)C3=CC(=C(C=C3)OC)OC)OC4=CC=C(C=C4)OC)N(C1=O)C
InChI: InChI=1S/C24H25N3O7S/c1-26-19-13-18(25-35(29,30)17-10-11-21(32-4)23(12-17)33-5)22(14-20(19)27(2)24(26)28)34-16-8-6-15(31-3)7-9-16/h6-14,25H,1-5H3
InChIKey: KNVIUMWNYXDULF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain and PHD finger containing 1 (BRPF1)	TTT46BN	BRPF1_HUMAN	Inhibitor	[1]
Tripartite motif-containing 24 (TRIM24)	TT9Q7AE	TIF1A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of a Chemical Tool Inhibitor Targeting the Bromodomains of TRIM24 and BRPF. J Med Chem. 2016 Feb 25;59(4):1642-7.