ID: ALA2272087

Max Phase: Preclinical

Molecular Formula: C22H36NO9+

Molecular Weight: 458.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1OC(OC(C)=O)[C@H]([N+](C)(C)C2CCCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C22H36NO9/c1-13(24)28-12-18-20(29-14(2)25)21(30-15(3)26)19(22(32-18)31-16(4)27)23(5,6)17-10-8-7-9-11-17/h17-22H,7-12H2,1-6H3/q+1/t18-,19-,20-,21-,22?/m1/s1

Standard InChI Key:  FMMBXNBGMXYFKT-HDKZTWHISA-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: 458.53

Molecular Weight (Monoisotopic): 458.2385

AlogP: 1.48

#Rotatable Bonds: 7

Polar Surface Area: 114.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.82

CX LogD: -2.82

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: 1.08

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