4,4,4-trifluorobutyl ((4'-((2-(tert-butyl)-1H-benzo[d]imidazol-1-yl)methyl)-3',5'-difluoro-5-propyl-[1,1'-biphenyl]-2-yl)sulfonyl)carbamate

ID: ALA5202149

Chembl Id: CHEMBL5202149

PubChem CID: 168292515

Max Phase: Preclinical

Molecular Formula: C32H34F5N3O4S

Molecular Weight: 651.70

Names and Identifiers

Canonical SMILES:  CCCc1ccc(S(=O)(=O)NC(=O)OCCCC(F)(F)F)c(-c2cc(F)c(Cn3c(C(C)(C)C)nc4ccccc43)c(F)c2)c1

Standard InChI:  InChI=1S/C32H34F5N3O4S/c1-5-9-20-12-13-28(45(42,43)39-30(41)44-15-8-14-32(35,36)37)22(16-20)21-17-24(33)23(25(34)18-21)19-40-27-11-7-6-10-26(27)38-29(40)31(2,3)4/h6-7,10-13,16-18H,5,8-9,14-15,19H2,1-4H3,(H,39,41)

Standard InChI Key:  GDSNYZHRJLGURI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202149

   ---

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: 651.70

Molecular Weight (Monoisotopic): 651.2190

AlogP: 8.04

#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: 5.49

CX LogP: 7.29

CX LogD: 8.25

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: -1.05

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