Ethylphosphonic acid

ID: ALA3234431

Chembl Id: CHEMBL3234431

Cas Number: 6779-09-5

PubChem CID: 204482

Product Number: E472582

Max Phase: Preclinical

Molecular Formula: C2H7O3P

Molecular Weight: 110.05

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCP(=O)(O)O

Standard InChI:  InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)

Standard InChI Key:  GATNOFPXSDHULC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Fe(3+)-Zn(2+) purple acid phosphatase (65 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: 110.05Molecular Weight (Monoisotopic): 110.0133AlogP: 0.18#Rotatable Bonds: 1
Polar Surface Area: 57.53Molecular Species: ACIDHBA: 1HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 1.82CX Basic pKa: CX LogP: -0.83CX LogD: -3.19
Aromatic Rings: Heavy Atoms: 6QED Weighted: 0.47Np Likeness Score: 0.42

References

1. McGeary RP, Schenk G, Guddat LW..  (2014)  The applications of binuclear metallohydrolases in medicine: recent advances in the design and development of novel drug leads for purple acid phosphatases, metallo-β-lactamases and arginases.,  76  [PMID:24583353] [10.1016/j.ejmech.2014.02.008]

Source