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Compounds
ALA2058861

N-[beta-(3-Methoxy)phenethyl]-1-[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl-4-methyl-2-n-propyl-1H-benzimidazole-6-carboxamide

ID: ALA2058861

Chembl Id: CHEMBL2058861

PubChem CID: 46910495

Max Phase: Preclinical

Molecular Formula: C35H35N7O2

Molecular Weight: 585.71

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

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

Standard InChI Key: GZAWCWVPZBVPIK-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2058861
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

Associated Targets(Human)

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

AGTR1 Angiotensin II type 1a (AT-1a) receptor (1700 Activities)

Discover Target: AGTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Photobacterium phosphoreum (32 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 585.71	Molecular Weight (Monoisotopic): 585.2852	AlogP: 6.17	#Rotatable Bonds: 11
Polar Surface Area: 110.61	Molecular Species: ACID	HBA: 7	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.22	CX Basic pKa: 5.72	CX LogP: 5.36	CX LogD: 5.24
Aromatic Rings: 6	Heavy Atoms: 44	QED Weighted: 0.19	Np Likeness Score: -1.33

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

Source(1):

Scientific Literature