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dichloro(hydroxy(methoxy)phosphoryl)methylphosphonic acid ID: ALA3577849
Chembl Id: CHEMBL3577849
PubChem CID: 10332767
Max Phase: Preclinical
Molecular Formula: C2H6Cl2O6P2
Molecular Weight: 258.92
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COP(=O)(O)C(Cl)(Cl)P(=O)(O)O
Standard InChI: InChI=1S/C2H6Cl2O6P2/c1-10-12(8,9)2(3,4)11(5,6)7/h1H3,(H,8,9)(H2,5,6,7)
Standard InChI Key: NNZZDHWCSXHGNK-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 258.92Molecular Weight (Monoisotopic): 257.9017AlogP: 1.08#Rotatable Bonds: 3Polar Surface Area: 104.06Molecular Species: ACIDHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 0.69CX Basic pKa: ┄CX LogP: 0.48CX LogD: -4.31Aromatic Rings: ┄Heavy Atoms: 12QED Weighted: 0.52Np Likeness Score: 0.29
References 1. Puljula E, Turhanen P, Vepsäläinen J, Monteil M, Lecouvey M, Weisell J.. (2015) Structural requirements for bisphosphonate binding on hydroxyapatite: NMR study of bisphosphonate partial esters., 6 (4): [PMID:25893039 ] [10.1021/ml5004603 ]