ID: ALA2272085

Max Phase: Preclinical

Molecular Formula: C10H23NO9S

Molecular Weight: 236.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[N+](C)(C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)([O-])O

Standard InChI:  InChI=1S/C10H22NO5.H2O4S/c1-4-11(2,3)7-9(14)8(13)6(5-12)16-10(7)15;1-5(2,3)4/h6-10,12-15H,4-5H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1/t6-,7-,8-,9-,10?;/m1./s1

Standard InChI Key:  XGRVNXNOXPPHMB-KZCZASCLSA-M

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: 236.29

Molecular Weight (Monoisotopic): 236.1492

AlogP: -2.12

#Rotatable Bonds: 3

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.40

CX Basic pKa:

CX LogP: -6.03

CX LogD: -6.02

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.42

Np Likeness Score: 1.50

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