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

ID: ALA5208437

Chembl Id: CHEMBL5208437

PubChem CID: 168296606

Max Phase: Preclinical

Molecular Formula: C34H41N3O4S

Molecular Weight: 587.79

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCCCC3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C34H41N3O4S/c1-3-5-22-41-34(38)36-42(39,40)32-21-18-25(11-4-2)23-29(32)27-19-16-26(17-20-27)24-37-31-15-10-9-14-30(31)35-33(37)28-12-7-6-8-13-28/h9-10,14-21,23,28H,3-8,11-13,22,24H2,1-2H3,(H,36,38)

Standard InChI Key:  XMVBWUBLQXSFBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208437

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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: 587.79

Molecular Weight (Monoisotopic): 587.2818

AlogP: 7.97

#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: 7.09

CX LogD: 8.08

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -0.85

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