4-(2,4-difluorophenyl)-1-((phenylthio)methyl)-1H-1,2,3-triazole

ID: ALA5279138

Chembl Id: CHEMBL5279138

Max Phase: Preclinical

Molecular Formula: C15H11F2N3S

Molecular Weight: 303.34

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cn(CSc3ccccc3)nn2)c(F)c1

Standard InChI:  InChI=1S/C15H11F2N3S/c16-11-6-7-13(14(17)8-11)15-9-20(19-18-15)10-21-12-4-2-1-3-5-12/h1-9H,10H2

Standard InChI Key:  WSICRYLKOKXZEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279138

   ---

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: 303.34

Molecular Weight (Monoisotopic): 303.0642

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -1.96

References

1. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S..  (2020)  Computational methods-guided design of modulators targeting protein-protein interactions (PPIs).,  207  [PMID:32871340] [10.1016/j.ejmech.2020.112764]

Source

Source(1):

• Scientific Literature