ID: ALA2303858

Max Phase: Preclinical

Molecular Formula: C16H29NO11

Molecular Weight: 411.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H29NO11/c1-6(20)17-9-11(22)13(8(5-19)27-15(9)25-3)28-16-14(24-2)12(23)10(21)7(4-18)26-16/h7-16,18-19,21-23H,4-5H2,1-3H3,(H,17,20)/t7-,8-,9-,10-,11+,12-,13+,14-,15+,16-/m0/s1

Standard InChI Key:  RHZZTOCGEJEAEQ-ZQLBHJPPSA-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: 411.40

Molecular Weight (Monoisotopic): 411.1741

AlogP: -3.95

#Rotatable Bonds: 7

Polar Surface Area: 176.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.13

CX Basic pKa:

CX LogP: -3.71

CX LogD: -3.71

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: 1.62

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