ID: ALA2303857

Max Phase: Preclinical

Molecular Formula: C17H30N2O11

Molecular Weight: 438.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@@H](CNC(C)=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/C17H30N2O11/c1-6(21)18-4-8-15(12(24)10(19-7(2)22)16(27-3)28-8)30-17-14(26)13(25)11(23)9(5-20)29-17/h8-17,20,23-26H,4-5H2,1-3H3,(H,18,21)(H,19,22)/t8-,9-,10-,11-,12+,13-,14-,15+,16+,17-/m0/s1

Standard InChI Key:  XQFLBQZXEXITBL-HFRODFLFSA-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: 438.43

Molecular Weight (Monoisotopic): 438.1850

AlogP: -4.46

#Rotatable Bonds: 7

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: 11.94

CX Basic pKa:

CX LogP: -4.64

CX LogD: -4.64

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.20

Np Likeness Score: 1.35

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