Lithium salt of benzyl {methyl[(2-oxo-1-phenylpropyl)amino]phosphoryl}methylcarbamate

ID: ALA44005

Chembl Id: CHEMBL44005

PubChem CID: 44290813

Max Phase: Preclinical

Molecular Formula: C17H17Li2N2O6P

Molecular Weight: 378.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCP(=O)([O-])N[C@@H](C(=O)[O-])c1ccccc1)OCc1ccccc1.[Li+].[Li+]

Standard InChI:  InChI=1S/C17H19N2O6P.2Li/c20-16(21)15(14-9-5-2-6-10-14)19-26(23,24)12-18-17(22)25-11-13-7-3-1-4-8-13;;/h1-10,15H,11-12H2,(H,18,22)(H,20,21)(H2,19,23,24);;/q;2*+1/p-2/t15-;;/m1../s1

Standard InChI Key:  JXBJVXINDZUPCY-QCUBGVIVSA-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: 378.32

Molecular Weight (Monoisotopic): 378.0981

AlogP: 2.47

#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: 2.92

CX Basic pKa: ┄

CX LogP: 1.82

CX LogD: -3.81

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -0.21

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