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

ID: ALA5207511

Chembl Id: CHEMBL5207511

PubChem CID: 168297670

Max Phase: Preclinical

Molecular Formula: C32H36F3N3O4S

Molecular Weight: 615.72

Names and Identifiers

Canonical SMILES:  CCCc1ccc(S(=O)(=O)NC(=O)OCCCC(F)(F)F)c(-c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)c1

Standard InChI:  InChI=1S/C32H36F3N3O4S/c1-5-9-22-14-17-28(43(40,41)37-30(39)42-19-8-18-32(33,34)35)25(20-22)24-15-12-23(13-16-24)21-38-27-11-7-6-10-26(27)36-29(38)31(2,3)4/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3,(H,37,39)

Standard InChI Key:  IFNOXIVCXLZZNA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207511

   ---

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: 615.72

Molecular Weight (Monoisotopic): 615.2379

AlogP: 7.76

#Rotatable Bonds: 10

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: 5.50

CX LogP: 7.00

CX LogD: 7.96

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.01

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