1-(3-Difluoromethoxy-phenyl)-3-(4-fluoro-phenyl)-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid(3-methyl-1,1-dioxo-1lambda*6*-thietan-3-yl)-amide

ID: ALA5184213

Chembl Id: CHEMBL5184213

PubChem CID: 163200480

Max Phase: Preclinical

Molecular Formula: C25H20F3N3O5S

Molecular Weight: 531.51

Names and Identifiers

Canonical SMILES:  CC1(NC(=O)c2ccc3c(c2)n(-c2ccc(F)cc2)c(=O)n3-c2cccc(OC(F)F)c2)CS(=O)(=O)C1

Standard InChI:  InChI=1S/C25H20F3N3O5S/c1-25(13-37(34,35)14-25)29-22(32)15-5-10-20-21(11-15)30(17-8-6-16(26)7-9-17)24(33)31(20)18-3-2-4-19(12-18)36-23(27)28/h2-12,23H,13-14H2,1H3,(H,29,32)

Standard InChI Key:  FLODPHAEVZFMME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184213

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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: 531.51

Molecular Weight (Monoisotopic): 531.1076

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 99.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.65

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