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

ID: ALA2058862

Chembl Id: CHEMBL2058862

PubChem CID: 46910494

Max Phase: Preclinical

Molecular Formula: C35H35N7O2

Molecular Weight: 585.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H35N7O2/c1-4-7-32-37-33-23(2)20-27(35(43)36-19-18-24-12-16-28(44-3)17-13-24)21-31(33)42(32)22-25-10-14-26(15-11-25)29-8-5-6-9-30(29)34-38-40-41-39-34/h5-6,8-17,20-21H,4,7,18-19,22H2,1-3H3,(H,36,43)(H,38,39,40,41)

Standard InChI Key:  KZJFTDSHWPSRSJ-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: 585.71Molecular Weight (Monoisotopic): 585.2852AlogP: 6.17#Rotatable Bonds: 11
Polar Surface Area: 110.61Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.22CX Basic pKa: 5.72CX LogP: 5.36CX LogD: 5.24
Aromatic Rings: 6Heavy Atoms: 44QED Weighted: 0.19Np Likeness Score: -1.30

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