ID: ALA2303864

Max Phase: Preclinical

Molecular Formula: C15H28N2O10

Molecular Weight: 396.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@@H](CN)[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/C15H28N2O10/c1-5(19)17-8-10(21)13(6(3-16)25-14(8)24-2)27-15-12(23)11(22)9(20)7(4-18)26-15/h6-15,18,20-23H,3-4,16H2,1-2H3,(H,17,19)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15-/m0/s1

Standard InChI Key:  BEFWKCBTHMLIFG-YHOZVVGESA-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: 396.39

Molecular Weight (Monoisotopic): 396.1744

AlogP: -4.63

#Rotatable Bonds: 6

Polar Surface Area: 193.19

Molecular Species: BASE

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.95

CX Basic pKa: 9.10

CX LogP: -4.46

CX LogD: -6.14

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.23

Np Likeness Score: 1.66

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