ID: ALA2303863

Max Phase: Preclinical

Molecular Formula: C16H29NO13S

Molecular Weight: 475.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@@H](COS(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/C16H29NO13S/c1-6(19)17-9-11(21)14(8(29-15(9)26-2)5-27-31(3,24)25)30-16-13(23)12(22)10(20)7(4-18)28-16/h7-16,18,20-23H,4-5H2,1-3H3,(H,17,19)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16-/m0/s1

Standard InChI Key:  JWDIRVYTRSNVGR-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: 475.47

Molecular Weight (Monoisotopic): 475.1360

AlogP: -4.62

#Rotatable Bonds: 8

Polar Surface Area: 210.54

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: -4.41

CX LogD: -4.41

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: 1.43

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