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

ID: ALA5073323

Chembl Id: CHEMBL5073323

PubChem CID: 156565671

Max Phase: Preclinical

Molecular Formula: C18H16F2N4O3

Molecular Weight: 374.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nc(CNC(=O)c2ccccc2OC(F)F)n[nH]1

Standard InChI:  InChI=1S/C18H16F2N4O3/c1-26-13-8-4-2-6-11(13)16-22-15(23-24-16)10-21-17(25)12-7-3-5-9-14(12)27-18(19)20/h2-9,18H,10H2,1H3,(H,21,25)(H,22,23,24)

Standard InChI Key:  FZHIMYJNBJNVJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5073323

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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: 374.35

Molecular Weight (Monoisotopic): 374.1190

AlogP: 3.01

#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: 8.77

CX Basic pKa: 0.98

CX LogP: 3.31

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.85

References

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

Source

Source(1):

• Patent Bioactivity Data