disodium (4-methoxyphenoxy)(oxido)phosphinecarboxylate oxide

ID: ALA90954

PubChem CID: 13077918

Max Phase: Preclinical

Molecular Formula: C8H7Na2O6P

Molecular Weight: 232.13

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccc(OP(=O)([O-])C(=O)[O-])cc1.[Na+].[Na+]

Standard InChI:  InChI=1S/C8H9O6P.2Na/c1-13-6-2-4-7(5-3-6)14-15(11,12)8(9)10;;/h2-5H,1H3,(H,9,10)(H,11,12);;/q;2*+1/p-2

Standard InChI Key:  QDIDUOSAQJRUJI-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

 17 15  0  0  0  0  0  0  0  0999 V2000
    2.1167   -6.0667    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.0417   -4.5667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -5.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -3.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -4.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375   -5.1917    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  3  2  1  0
  4  2  1  0
  5  2  1  0
  6  2  2  0
  7  3  1  0
  8  3  2  0
  9  4  1  0
 10 13  1  0
 11  9  2  0
 12  9  1  0
 13 12  2  0
 14 11  1  0
 15 10  1  0
 16 15  1  0
 14 10  2  0
M  CHG  4   1   1   5  -1   7  -1  17   1
M  END

Associated Targets(non-human)

Human herpesvirus 1 DNA polymerase (160 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human alphaherpesvirus 1 (11089 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: 232.13Molecular Weight (Monoisotopic): 232.0137AlogP: 1.94#Rotatable Bonds: 4
Polar Surface Area: 93.06Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 0.06CX Basic pKa: CX LogP: 1.17CX LogD: -4.59
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.77Np Likeness Score: 0.21

References

1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G..  (1983)  Synthesis of esters of phosphonoformic acid and their antiherpes activity.,  26  (2): [PMID:6298425] [10.1021/jm00356a028]

Source