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]
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
PubChem CID
132404
ChEBI ID
CHEMBL348126
CAS Number
142023-57-2
TTD ID
D0N5CT
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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]
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.