ID: ALA5202996

Max Phase: Preclinical

Molecular Formula: C26H28F5N3O6S

Molecular Weight: 605.58

Representations

Canonical SMILES:  CC(n1c(=O)n(-c2cc(OC(F)(F)F)ccc2F)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O

Standard InChI:  InChI=1S/C26H28F5N3O6S/c1-14(24(2,3)37)33-20-12-16(22(35)32-25(4)7-9-41(38,39)10-8-25)18(28)13-21(20)34(23(33)36)19-11-15(5-6-17(19)27)40-26(29,30)31/h5-6,11-14,37H,7-10H2,1-4H3,(H,32,35)

Standard InChI Key:  QJXAWPFILFEOKM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 605.58

Molecular Weight (Monoisotopic): 605.1619

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 119.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa:

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.41

Np Likeness Score: -0.95

References

1. Sabnis RW..  (2022)  Benzimidazolone Derivatives as DGAT2 Inhibitors for Treating Diseases.,  13  (7.0): [PMID:35928852] [10.1021/acsmedchemlett.2c00247]

Source

Source(1):

• Scientific Literature