ID: ALA2268521

Max Phase: Preclinical

Molecular Formula: C16H25NO9

Molecular Weight: 375.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](N(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

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

Standard InChI Key:  XNVREYOKHFADTF-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: -0.37

#Rotatable Bonds: 6

Polar Surface Area: 117.67

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.71

CX LogP: -0.46

CX LogD: -0.54

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: 1.39

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