Methyl-phosphonic acid 4-nitro-phenyl ester 2-oxo-2-phenyl-ethyl ester

ID: ALA48326

Chembl Id: CHEMBL48326

Cas Number: 6203-26-5

PubChem CID: 80336

Max Phase: Preclinical

Molecular Formula: C15H14NO6P

Molecular Weight: 335.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CP(=O)(OCC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C15H14NO6P/c1-23(20,21-11-15(17)12-5-3-2-4-6-12)22-14-9-7-13(8-10-14)16(18)19/h2-10H,11H2,1H3

Standard InChI Key:  PQQWAAAVUDFJOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA48326

   Phosphonic acid, methyl-, p-nitrophenyl phenacyl ester

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: 335.25

Molecular Weight (Monoisotopic): 335.0559

AlogP: 3.70

#Rotatable Bonds: 7

Polar Surface Area: 95.74

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.65

CX Basic pKa: ┄

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.33

Np Likeness Score: -0.71

References

1. Kovach IM, Mckay L.  (1992)  Reversible modulation of serine protease activity by phosphonate esters,  2  (12): [10.1016/S0960-894X(00)80466-7]

Source

Source(1):

• Scientific Literature