Details of the Drug

General Information of Drug (ID: DM5107E)

Drug Name

BIBS-222

Synonyms

Benzoic acid,2-[[[4-[[2-butyl-6-[[(methylamino)carbonyl]pentylamino]-1H-benzimidazol-1-yl]methyl]phenyl]amino]carbonyl]-3,6-dichloro-; ACMC-20n14b

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

638.6

Logarithm of the Partition Coefficient (xlogp)

7.4

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C33H37Cl2N5O4
IUPAC Name: 2-[[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]carbamoyl]-3,6-dichlorobenzoic acid
Canonical SMILES: CCCCCN(C1=CC2=C(C=C1)N=C(N2CC3=CC=C(C=C3)NC(=O)C4=C(C=CC(=C4C(=O)O)Cl)Cl)CCCC)C(=O)NC
InChI: InChI=1S/C33H37Cl2N5O4/c1-4-6-8-18-39(33(44)36-3)23-14-17-26-27(19-23)40(28(38-26)9-7-5-2)20-21-10-12-22(13-11-21)37-31(41)29-24(34)15-16-25(35)30(29)32(42)43/h10-17,19H,4-9,18,20H2,1-3H3,(H,36,44)(H,37,41)(H,42,43)
InChIKey: ZHWGRXBJGUEATA-UHFFFAOYSA-N

Cross-matching ID

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)

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 800003145)
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.