2-Hydroxymethyl-6-(4-phenyl-[1,2,3]triazol-1-yl)-tetrahydro-pyran-3,4,5-triol

ID: ALA3349977

Chembl Id: CHEMBL3349977

PubChem CID: 118718681

Max Phase: Preclinical

Molecular Formula: C14H17N3O5

Molecular Weight: 307.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C14H17N3O5/c18-7-10-11(19)12(20)13(21)14(22-10)17-6-9(15-16-17)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2/t10-,11-,12-,13-,14+/m0/s1

Standard InChI Key:  SLCZDPXCZLKLKY-HTVCTNPSSA-N

Alternative Forms

1. Parent:

   

   ALA3349977

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 307.31

Molecular Weight (Monoisotopic): 307.1168

AlogP: -1.08

#Rotatable Bonds: 3

Polar Surface Area: 120.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa:

CX LogP: -0.36

CX LogD: -0.36

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: 0.23

References

1. Rossi LL, Basu A..  (2005)  Glycosidase inhibition by 1-glycosyl-4-phenyl triazoles.,  15  (15): [PMID:15979309] [10.1016/j.bmcl.2005.05.081]

Source

Source(1):

• Scientific Literature