2,2-difluoro-N-[[5-(5-fluoro-2-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

ID: ALA5080321

Chembl Id: CHEMBL5080321

PubChem CID: 156574609

Max Phase: Preclinical

Molecular Formula: C18H13F3N4O4

Molecular Weight: 406.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(F)cc1-c1nc(CNC(=O)c2cccc3c2OC(F)(F)O3)n[nH]1

Standard InChI:  InChI=1S/C18H13F3N4O4/c1-27-12-6-5-9(19)7-11(12)16-23-14(24-25-16)8-22-17(26)10-3-2-4-13-15(10)29-18(20,21)28-13/h2-7H,8H2,1H3,(H,22,26)(H,23,24,25)

Standard InChI Key:  YHZHSFKDMZKXKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5080321

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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: 406.32

Molecular Weight (Monoisotopic): 406.0889

AlogP: 2.87

#Rotatable Bonds: 5

Polar Surface Area: 98.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: 0.91

CX LogP: 3.99

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.46

References

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

Source

Source(1):

• Patent Bioactivity Data