1-(3-Difluoromethoxy-phenyl)-3-(2-hydroxy-1,2-dimethyl-propyl)-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid(4-methyl-1,1-dioxo-hexahydro-1lambda*6*-thiopyran-4-yl)-amide

ID: ALA5188169

Chembl Id: CHEMBL5188169

PubChem CID: 164735042

Max Phase: Preclinical

Molecular Formula: C26H31F2N3O6S

Molecular Weight: 551.61

Names and Identifiers

Canonical SMILES:  CC(n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O

Standard InChI:  InChI=1S/C26H31F2N3O6S/c1-16(25(2,3)34)30-21-14-17(22(32)29-26(4)10-12-38(35,36)13-11-26)8-9-20(21)31(24(30)33)18-6-5-7-19(15-18)37-23(27)28/h5-9,14-16,23,34H,10-13H2,1-4H3,(H,29,32)

Standard InChI Key:  TUXXQUIBPYSACA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188169

   ---

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: 551.61

Molecular Weight (Monoisotopic): 551.1902

AlogP: 3.42

#Rotatable Bonds: 7

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: ┄

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.46

Np Likeness Score: -1.28

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