Details of the Drug

General Information of Drug (ID: DM098BL)

Drug Name

BIBS-39

Synonyms

Bibs 39; 133085-33-3; BIBS39; CHEMBL130896; 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid; AC1L2ZGG; SCHEMBL6567316; DTXSID60157943; BCP17735; BDBM50035429; ZINC11687040; AKOS030526411; CS-5552; HY-19732; 4'-((2-n-Butyl-6-cyclohexylaminocarbonylaminobenzimidazole-1-yl)methyl)biphenyl-2-carboxylic acid; KB-227067; FT-0700165; 4''-[2-Butyl-6-(3-cyclohexyl-ureido)-benzoimidazol-1-ylmethyl]-biphenyl-2-carboxylic acid; (1,1'-Biphenyl)-2-carboxylic acid, 4'-((2-butyl-6-(((cyclohexylamino)c

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

524.7

Logarithm of the Partition Coefficient (xlogp)

6.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C32H36N4O3
IUPAC Name: 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
Canonical SMILES: CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)NC(=O)NC5CCCCC5
InChI: InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)
InChIKey: OLQFKFSAJNUOPT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 131590
CAS Number: 133085-33-3
TTD ID: D07LEW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor (AGTR)	TTGN1ZA	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002512)
2	Characterization of BIBS 39 and BIBS 222: two new nonpeptide angiotensin II receptor antagonists. Eur J Pharmacol. 1992 Jul 21;218(1):35-41.