Lithium salt of 8-benzyl-6-hydroxy-3-oxo-1-phenyl-2-oxa-4,7-diaza-6-phosphanonan-9-oic acid 6-oxide

ID: ALA44999

Chembl Id: CHEMBL44999

PubChem CID: 44291085

Max Phase: Preclinical

Molecular Formula: C18H19Li2N2O6P

Molecular Weight: 392.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCP(=O)([O-])N[C@H](Cc1ccccc1)C(=O)[O-])OCc1ccccc1.[Li+].[Li+]

Standard InChI:  InChI=1S/C18H21N2O6P.2Li/c21-17(22)16(11-14-7-3-1-4-8-14)20-27(24,25)13-19-18(23)26-12-15-9-5-2-6-10-15;;/h1-10,16H,11-13H2,(H,19,23)(H,21,22)(H2,20,24,25);;/q;2*+1/p-2/t16-;;/m1../s1

Standard InChI Key:  XYRUJGDRBOJGTA-GGMCWBHBSA-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: 392.35

Molecular Weight (Monoisotopic): 392.1137

AlogP: 2.34

#Rotatable Bonds: 9

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: 2.98

CX Basic pKa: ┄

CX LogP: 2.09

CX LogD: -3.46

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.01

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