ID: ALA2303854

Max Phase: Preclinical

Molecular Formula: C16H28N2O11

Molecular Weight: 424.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@@H](CNC=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/C16H28N2O11/c1-6(21)18-9-11(23)14(7(3-17-5-20)27-15(9)26-2)29-16-13(25)12(24)10(22)8(4-19)28-16/h5,7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16-/m0/s1

Standard InChI Key:  JFRJBJICDGAXEB-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: 424.40

Molecular Weight (Monoisotopic): 424.1693

AlogP: -4.85

#Rotatable Bonds: 8

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: 11.92

CX Basic pKa:

CX LogP: -4.69

CX LogD: -4.69

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.18

Np Likeness Score: 1.57

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