ID: ALA2303856

Max Phase: Preclinical

Molecular Formula: C15H26N2O11

Molecular Weight: 410.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@@H](C(N)=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/C15H26N2O11/c1-4(19)17-6-8(21)11(12(13(16)24)28-14(6)25-2)27-15-10(23)9(22)7(20)5(3-18)26-15/h5-12,14-15,18,20-23H,3H2,1-2H3,(H2,16,24)(H,17,19)/t5-,6-,7-,8+,9-,10-,11-,12+,14+,15-/m0/s1

Standard InChI Key:  BYEYDYCSINODBV-PYHCXSDPSA-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: 410.38

Molecular Weight (Monoisotopic): 410.1537

AlogP: -5.11

#Rotatable Bonds: 6

Polar Surface Area: 210.26

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: -4.83

CX LogD: -4.83

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.22

Np Likeness Score: 1.52

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