disodium isopropoxycarbonylphosphonate

ID: ALA261980

Chembl Id: CHEMBL261980

PubChem CID: 13077921

Max Phase: Preclinical

Molecular Formula: C4H7Na2O5P

Molecular Weight: 168.08

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)P(=O)([O-])[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C4H9O5P.2Na/c1-3(2)9-4(5)10(6,7)8;;/h3H,1-2H3,(H2,6,7,8);;/q;2*+1/p-2

Standard InChI Key:  CQFXBUNLSSGPMK-UHFFFAOYSA-L

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: 168.08Molecular Weight (Monoisotopic): 168.0188AlogP: 0.71#Rotatable Bonds: 2
Polar Surface Area: 83.83Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: -0.13CX Basic pKa: CX LogP: 0.01CX LogD: -4.33
Aromatic Rings: Heavy Atoms: 10QED Weighted: 0.59Np Likeness Score: 0.13

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