2-(difluoromethoxy)-N-[[5-(5-fluoro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]methyl]benzamide

ID: ALA5076159

Chembl Id: CHEMBL5076159

PubChem CID: 156574608

Max Phase: Preclinical

Molecular Formula: C18H15F3N4O3

Molecular Weight: 392.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(F)cc1-c1nc(CNC(=O)c2ccccc2OC(F)F)n[nH]1

Standard InChI:  InChI=1S/C18H15F3N4O3/c1-27-13-7-6-10(19)8-12(13)16-23-15(24-25-16)9-22-17(26)11-4-2-3-5-14(11)28-18(20)21/h2-8,18H,9H2,1H3,(H,22,26)(H,23,24,25)

Standard InChI Key:  QFWSRIWWOSYPKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5076159

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.34

Molecular Weight (Monoisotopic): 392.1096

AlogP: 3.15

#Rotatable Bonds: 7

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: 0.91

CX LogP: 3.46

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -2.03

References

1.  (2021)  Ube2k modulators and methods for their use, 

Source

Source(1):

• Patent Bioactivity Data