ID: ALA2303861

Max Phase: Preclinical

Molecular Formula: C16H28N2O11

Molecular Weight: 424.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H]1O[C@@H](OC)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)C1O

Standard InChI:  InChI=1S/C16H28N2O11/c1-5(20)18-7-9(22)12(13(14(25)17-2)29-15(7)26-3)28-16-11(24)10(23)8(21)6(4-19)27-16/h6-13,15-16,19,21-24H,4H2,1-3H3,(H,17,25)(H,18,20)/t6-,7-,8-,9+,10-,11?,12-,13+,15+,16-/m0/s1

Standard InChI Key:  LXDMOEOWIMHWFI-MYYPZVLXSA-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: 424.40

Molecular Weight (Monoisotopic): 424.1693

AlogP: -4.85

#Rotatable Bonds: 6

Polar Surface Area: 196.27

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: -4.61

CX LogD: -4.61

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: 1.39

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