Lithium salt of 6-hydroxy-3-oxo-1-phenyl-2-oxa-4,7-diaza-6-phosphadecan-10-oic acid 6-oxide

ID: ALA47552

Chembl Id: CHEMBL47552

PubChem CID: 44291265

Max Phase: Preclinical

Molecular Formula: C12H15Li2N2O6P

Molecular Weight: 316.25

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H17N2O6P.2Li/c15-11(16)6-7-14-21(18,19)9-13-12(17)20-8-10-4-2-1-3-5-10;;/h1-5H,6-9H2,(H,13,17)(H,15,16)(H2,14,18,19);;/q;2*+1/p-2

Standard InChI Key:  LHFYGGMBVYVVPY-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: 316.25

Molecular Weight (Monoisotopic): 316.0824

AlogP: 1.12

#Rotatable Bonds: 8

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: 3.08

CX Basic pKa: ┄

CX LogP: 0.11

CX LogD: -5.31

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: -0.09

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