ID: ALA2272082

Max Phase: Preclinical

Molecular Formula: C16H25NO9

Molecular Weight: 375.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN[C@H]1C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C16H25NO9/c1-6-17-13-15(24-10(4)20)14(23-9(3)19)12(7-22-8(2)18)26-16(13)25-11(5)21/h12-17H,6-7H2,1-5H3/t12-,13-,14-,15-,16?/m1/s1

Standard InChI Key:  ASSAMXNPWNNINR-XIHUBIEQSA-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: 375.37

Molecular Weight (Monoisotopic): 375.1529

AlogP: -0.32

#Rotatable Bonds: 7

Polar Surface Area: 126.46

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.66

CX LogP: -0.49

CX LogD: -0.93

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: 1.38

References

1. Muhizi T, Coma V, Grelier S..  (2011)  Synthesis of D-glucosamine quaternary ammonium derivatives and evaluation of their antifungal activity together with aminodeoxyglucose derivatives against two wood fungi Coriolus versicolor and Poria placenta: structure-activity relationships.,  67  (3): [PMID:21308954] [10.1002/ps.2063]

Source

Source(1):

• Scientific Literature