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

ID: ALA5198739

Chembl Id: CHEMBL5198739

PubChem CID: 168287782

Max Phase: Preclinical

Molecular Formula: C31H35N3O4S

Molecular Weight: 545.71

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C31H35N3O4S/c1-3-5-19-38-31(35)33-39(36,37)29-18-13-22(8-4-2)20-26(29)24-14-11-23(12-15-24)21-34-28-10-7-6-9-27(28)32-30(34)25-16-17-25/h6-7,9-15,18,20,25H,3-5,8,16-17,19,21H2,1-2H3,(H,33,35)

Standard InChI Key:  DENNXHANYHUVBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198739

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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: 545.71

Molecular Weight (Monoisotopic): 545.2348

AlogP: 6.80

#Rotatable Bonds: 11

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: 5.57

CX LogP: 5.76

CX LogD: 6.75

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.89

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