Butyl ((4'-((2-((3r,5r,7r)-adamantan-1-yl)-1H-benzo[d]imidazol-1-yl)methyl)-5-propyl-[1,1'-biphenyl]-2-yl)sulfonyl)carbamate

ID: ALA5189691

Chembl Id: CHEMBL5189691

PubChem CID: 168283187

Max Phase: Preclinical

Molecular Formula: C38H45N3O4S

Molecular Weight: 639.86

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C34CC5CC(CC(C5)C3)C4)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C38H45N3O4S/c1-3-5-17-45-37(42)40-46(43,44)35-16-13-26(8-4-2)21-32(35)31-14-11-27(12-15-31)25-41-34-10-7-6-9-33(34)39-36(41)38-22-28-18-29(23-38)20-30(19-28)24-38/h6-7,9-16,21,28-30H,3-5,8,17-20,22-25H2,1-2H3,(H,40,42)

Standard InChI Key:  XDEYNJDHNDMHTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189691

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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: 639.86

Molecular Weight (Monoisotopic): 639.3131

AlogP: 8.39

#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: 5.42

CX LogP: 7.65

CX LogD: 8.57

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.57

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