dimethyl 1-hydroxyethane-1,1-diylbis(hydrogen phosphonate)

ID: ALA3577842

Chembl Id: CHEMBL3577842

PubChem CID: 11470329

Max Phase: Preclinical

Molecular Formula: C4H12O7P2

Molecular Weight: 234.08

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COP(=O)(O)C(C)(O)P(=O)(O)OC

Standard InChI:  InChI=1S/C4H12O7P2/c1-4(5,12(6,7)10-2)13(8,9)11-3/h5H,1-3H3,(H,6,7)(H,8,9)

Standard InChI Key:  OGDDPYHABUNGGJ-UHFFFAOYSA-N

Associated Targets(Human)

Hydroxyapatite (165 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: 234.08Molecular Weight (Monoisotopic): 234.0058AlogP: 0.32#Rotatable Bonds: 4
Polar Surface Area: 113.29Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 0.84CX Basic pKa: CX LogP: -1.18CX LogD: -5.79
Aromatic Rings: Heavy Atoms: 13QED Weighted: 0.60Np Likeness Score: 0.48

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.,  (4): [PMID:25893039] [10.1021/ml5004603]

Source