Butyl ((4'-((2-benzyl-1H-benzo[d]imidazol-1-yl)methyl)-5-propyl-[1,1'-biphenyl]-2-yl)sulfonyl)carbamate

ID: ALA5196244

Chembl Id: CHEMBL5196244

PubChem CID: 168288075

Max Phase: Preclinical

Molecular Formula: C35H37N3O4S

Molecular Weight: 595.77

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C35H37N3O4S/c1-3-5-22-42-35(39)37-43(40,41)33-21-18-26(11-4-2)23-30(33)29-19-16-28(17-20-29)25-38-32-15-10-9-14-31(32)36-34(38)24-27-12-7-6-8-13-27/h6-10,12-21,23H,3-5,11,22,24-25H2,1-2H3,(H,37,39)

Standard InChI Key:  WHZMPHRNRCKQEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5196244

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 595.77

Molecular Weight (Monoisotopic): 595.2505

AlogP: 7.51

#Rotatable Bonds: 12

Polar Surface Area: 90.29

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.93

CX Basic pKa: 5.42

CX LogP: 6.87

CX LogD: 7.81

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.90

References

1. Roy T, Petersen NN, Gopalan G, Gising J, Hallberg M, Larhed M..  (2022)  2-Alkyl substituted benzimidazoles as a new class of selective AT2 receptor ligands.,  66  [PMID:35576659] [10.1016/j.bmc.2022.116804]

Source

Source(1):

• Scientific Literature