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

ID: ALA5084209

Chembl Id: CHEMBL5084209

PubChem CID: 156574669

Max Phase: Preclinical

Molecular Formula: C19H15F2N5O3

Molecular Weight: 399.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1nc(CNC(=O)c2cc(C#N)ccc2OC(F)F)n[nH]1

Standard InChI:  InChI=1S/C19H15F2N5O3/c1-28-14-5-3-2-4-12(14)17-24-16(25-26-17)10-23-18(27)13-8-11(9-22)6-7-15(13)29-19(20)21/h2-8,19H,10H2,1H3,(H,23,27)(H,24,25,26)

Standard InChI Key:  NVLRLTDXXRWENM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5084209

   ---

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: 399.36

Molecular Weight (Monoisotopic): 399.1143

AlogP: 2.88

#Rotatable Bonds: 7

Polar Surface Area: 112.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.77

CX Basic pKa: 0.98

CX LogP: 3.17

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -2.03

References

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

Source

Source(1):

• Patent Bioactivity Data