1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-N-(4-chlorophenethyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxamide

ID: ALA4751790

Chembl Id: CHEMBL4751790

PubChem CID: 156702589

Max Phase: Preclinical

Molecular Formula: C32H28ClN7O2

Molecular Weight: 578.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1nc2cccc(C(=O)NCCc3ccc(Cl)cc3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C32H28ClN7O2/c1-2-42-32-35-28-9-5-8-27(31(41)34-19-18-21-12-16-24(33)17-13-21)29(28)40(32)20-22-10-14-23(15-11-22)25-6-3-4-7-26(25)30-36-38-39-37-30/h3-17H,2,18-20H2,1H3,(H,34,41)(H,36,37,38,39)

Standard InChI Key:  VNBOKIOOWDEQLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4751790

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 578.08

Molecular Weight (Monoisotopic): 577.1993

AlogP: 5.96

#Rotatable Bonds: 10

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: 4.23

CX Basic pKa: 1.91

CX LogP: 6.71

CX LogD: 5.11

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.31

References

1. Chen X,Yang X,Mao F,Wei J,Xu Y,Li B,Zhu J,Ni S,Jia L,Li J.  (2021)  Development of novel benzimidazole-derived neddylation inhibitors for suppressing tumor growth invitro and invivo.,  210  [PMID:33129593] [10.1016/j.ejmech.2020.112964]

Source

Source(1):

• Scientific Literature