(3R,4S,5S,6R)-2-(4-((S)-1-(3-fluorophenyl)-1-hydroxyethyl)-1H-1,2,3-triazol-1-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

ID: ALA5283210

Chembl Id: CHEMBL5283210

Max Phase: Preclinical

Molecular Formula: C16H20FN3O6

Molecular Weight: 369.35

Names and Identifiers

Canonical SMILES:  C[C@](O)(c1cccc(F)c1)c1cn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1

Standard InChI:  InChI=1S/C16H20FN3O6/c1-16(25,8-3-2-4-9(17)5-8)11-6-20(19-18-11)15-14(24)13(23)12(22)10(7-21)26-15/h2-6,10,12-15,21-25H,7H2,1H3/t10-,12-,13+,14-,15?,16+/m1/s1

Standard InChI Key:  WBMOKBVCAMUJIP-OMSXQUQNSA-N

Alternative Forms

1. Parent:

   

   ALA5283210

   ---

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: 369.35

Molecular Weight (Monoisotopic): 369.1336

AlogP: -1.35

#Rotatable Bonds: 4

Polar Surface Area: 141.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.15

CX Basic pKa: ┄

CX LogP: -0.71

CX LogD: -0.71

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: 0.00

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