(S)-1-(3-fluorophenyl)-1-(1-((phenylthio)methyl)-1H-1,2,3-triazol-4-yl)ethan-1-ol

ID: ALA5287696

Chembl Id: CHEMBL5287696

Max Phase: Preclinical

Molecular Formula: C17H16FN3OS

Molecular Weight: 329.40

Names and Identifiers

Canonical SMILES:  C[C@](O)(c1cccc(F)c1)c1cn(CSc2ccccc2)nn1

Standard InChI:  InChI=1S/C17H16FN3OS/c1-17(22,13-6-5-7-14(18)10-13)16-11-21(20-19-16)12-23-15-8-3-2-4-9-15/h2-11,22H,12H2,1H3/t17-/m0/s1

Standard InChI Key:  UTQDOLDPSPXWQJ-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5287696

   ---

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: 329.40

Molecular Weight (Monoisotopic): 329.0998

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.64

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.53

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