ID: ALA2303865

Max Phase: Preclinical

Molecular Formula: C16H30N2O12S

Molecular Weight: 474.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@@H](CNS(C)(=O)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1NC(C)=O

Standard InChI:  InChI=1S/C16H30N2O12S/c1-6(20)18-9-11(22)14(7(28-15(9)27-2)4-17-31(3,25)26)30-16-13(24)12(23)10(21)8(5-19)29-16/h7-17,19,21-24H,4-5H2,1-3H3,(H,18,20)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16-/m0/s1

Standard InChI Key:  YOVPSOZQAWJCBP-SVTOHCLSSA-N

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

Properties

Molecular Weight: 474.49

Molecular Weight (Monoisotopic): 474.1519

AlogP: -5.04

#Rotatable Bonds: 8

Polar Surface Area: 213.34

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.86

CX Basic pKa:

CX LogP: -5.14

CX LogD: -5.14

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: 1.06

References

1. Galan MC, Dodson CS, Venot AP, Boons GJ..  (2004)  Glycosyltransferase activity can be selectively modulated by chemical modifications of acceptor substrates.,  14  (9): [PMID:15081009] [10.1016/j.bmcl.2004.02.024]

Source

Source(1):

• Scientific Literature