N-(2-(1H-indol-3-yl)ethyl)-1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxamide

ID: ALA4744561

Chembl Id: CHEMBL4744561

PubChem CID: 162648942

Max Phase: Preclinical

Molecular Formula: C34H30N8O2

Molecular Weight: 582.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C34H30N8O2/c1-2-44-34-37-30-13-7-11-28(33(43)35-19-18-24-20-36-29-12-6-5-9-26(24)29)31(30)42(34)21-22-14-16-23(17-15-22)25-8-3-4-10-27(25)32-38-40-41-39-32/h3-17,20,36H,2,18-19,21H2,1H3,(H,35,43)(H,38,39,40,41)

Standard InChI Key:  OKBHCOQIBOUBOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744561

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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: 582.67

Molecular Weight (Monoisotopic): 582.2492

AlogP: 5.78

#Rotatable Bonds: 10

Polar Surface Area: 126.40

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.23

CX Basic pKa: 1.91

CX LogP: 6.21

CX LogD: 4.60

Aromatic Rings: 7

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -1.12

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