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

ID: ALA48345

Cas Number: 21161-62-6

PubChem CID: 88807

Max Phase: Preclinical

Molecular Formula: C15H13N2O8P

Molecular Weight: 380.25

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CP(=O)(OCC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C15H13N2O8P/c1-26(23,25-14-8-6-13(7-9-14)17(21)22)24-10-15(18)11-2-4-12(5-3-11)16(19)20/h2-9H,10H2,1H3

Standard InChI Key:  IILSLWCTSOCEAW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.2833   -3.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -9.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -3.6625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -8.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -2.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -9.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -4.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -4.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -9.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -3.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -3.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -6.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -5.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -6.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3 13  1  0
  4 18  1  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8 10  1  0
  9  3  1  0
 10  9  1  0
 11  1  2  0
 12  2  2  0
 13 23  1  0
 14  3  2  0
 15  8  1  0
 16  8  2  0
 17 19  1  0
 18 20  2  0
 19 15  2  0
 20 15  1  0
 21  5  2  0
 22  5  1  0
 23 26  1  0
 24  3  1  0
 25 21  1  0
 26 22  2  0
 25 23  2  0
 17  4  2  0
M  CHG  4   1   1   2   1   6  -1   7  -1
M  END

Alternative Forms

Associated Targets(Human)

CTRC Tchem Chymotrypsin C (381 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 380.25Molecular Weight (Monoisotopic): 380.0410AlogP: 3.60#Rotatable Bonds: 8
Polar Surface Area: 138.88Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 13.11CX Basic pKa: CX LogP: 2.61CX LogD: 2.61
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.29Np Likeness Score: -0.60

References

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

Source