Lithium salt of 6-hydroxy-3-oxo-1-phenyl-2-oxa-4,7-diaza-6-phosphanonan-9-oic acid 6-oxide

ID: ALA47131

Chembl Id: CHEMBL47131

PubChem CID: 44290637

Max Phase: Preclinical

Molecular Formula: C11H13Li2N2O6P

Molecular Weight: 302.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C([O-])CNP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+].[Li+]

Standard InChI:  InChI=1S/C11H15N2O6P.2Li/c14-10(15)6-13-20(17,18)8-12-11(16)19-7-9-4-2-1-3-5-9;;/h1-5H,6-8H2,(H,12,16)(H,14,15)(H2,13,17,18);;/q;2*+1/p-2

Standard InChI Key:  MPSQNEZCGHPTBL-UHFFFAOYSA-L

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

Calculated Properties

Molecular Weight: 302.22

Molecular Weight (Monoisotopic): 302.0668

AlogP: 0.73

#Rotatable Bonds: 7

Polar Surface Area: 124.96

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.96

CX Basic pKa: ┄

CX LogP: -0.08

CX LogD: -5.71

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: -0.12

References

1. Bateson JH, Gasson BC, Khushi T, Neale JE, Payne DJ, Tolson DA, Walker G.  (1994)  The synthesis and serine -lactamase inhibitory activity of some phosphonamidate analogues of dipeptides,  4  (14): [10.1016/S0960-894X(00)80358-3]

Source

Source(1):

• Scientific Literature