ID: ALA3822806

Max Phase: Preclinical

Molecular Formula: C9H18NO10P

Molecular Weight: 331.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)P(=O)(O)O

Standard InChI:  InChI=1S/C9H18NO10P/c1-3(21(16,17)18)10-9(15)20-8-7(14)6(13)5(12)4(2-11)19-8/h3-8,11-14H,2H2,1H3,(H,10,15)(H2,16,17,18)/t3-,4-,5-,6+,7-,8+/m1/s1

Standard InChI Key:  QOVVHCCJZSNXKJ-CUYQCCFGSA-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: 331.21

Molecular Weight (Monoisotopic): 331.0668

AlogP: -2.96

#Rotatable Bonds: 4

Polar Surface Area: 186.01

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.50

CX Basic pKa:

CX LogP: -3.64

CX LogD: -6.04

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.26

Np Likeness Score: 1.63

References

1. Bovill R, Evans PG, Howse GL, Osborn HM..  (2016)  Synthesis and biological analysis of novel glycoside derivatives of l-AEP, as targeted antibacterial agents.,  26  (15): [PMID:27268308] [10.1016/j.bmcl.2016.05.052]

Source

Source(1):

• Scientific Literature