N-[beta-(4-Fluoro)phenethyl]-1-[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide

ID: ALA2058866

Chembl Id: CHEMBL2058866

PubChem CID: 70682147

Max Phase: Preclinical

Molecular Formula: C34H32FN7O

Molecular Weight: 573.68

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(C)cc(C(=O)NCCc3ccc(F)cc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C34H32FN7O/c1-3-6-31-37-32-22(2)19-26(34(43)36-18-17-23-11-15-27(35)16-12-23)20-30(32)42(31)21-24-9-13-25(14-10-24)28-7-4-5-8-29(28)33-38-40-41-39-33/h4-5,7-16,19-20H,3,6,17-18,21H2,1-2H3,(H,36,43)(H,38,39,40,41)

Standard InChI Key:  CMYRNZFWVJZQTQ-UHFFFAOYSA-N

Associated Targets(Human)

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Photobacterium phosphoreum (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 573.68Molecular Weight (Monoisotopic): 573.2652AlogP: 6.30#Rotatable Bonds: 10
Polar Surface Area: 101.38Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.22CX Basic pKa: 5.72CX LogP: 5.66CX LogD: 5.54
Aromatic Rings: 6Heavy Atoms: 43QED Weighted: 0.20Np Likeness Score: -1.50

References

1. Zhang J, Wang JL, Zhou ZM, Li ZH, Xue WZ, Xu D, Hao LP, Han XF, Fei F, Liu T, Liang AH..  (2012)  Design, synthesis and biological activity of 6-substituted carbamoyl benzimidazoles as new nonpeptidic angiotensin II AT₁ receptor antagonists.,  20  (14): [PMID:22727371] [10.1016/j.bmc.2012.05.056]

Source