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

ID: ALA4776301

Chembl Id: CHEMBL4776301

PubChem CID: 156702598

Max Phase: Preclinical

Molecular Formula: C32H27F2N7O2

Molecular Weight: 579.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1nc2cccc(C(=O)NCCc3ccc(F)cc3F)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C32H27F2N7O2/c1-2-43-32-36-28-9-5-8-26(31(42)35-17-16-22-14-15-23(33)18-27(22)34)29(28)41(32)19-20-10-12-21(13-11-20)24-6-3-4-7-25(24)30-37-39-40-38-30/h3-15,18H,2,16-17,19H2,1H3,(H,35,42)(H,37,38,39,40)

Standard InChI Key:  BGKLQNQSIGRJPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776301

   ---

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: 579.61

Molecular Weight (Monoisotopic): 579.2194

AlogP: 5.58

#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: 6.39

CX LogD: 4.79

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.52

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