2-Oxopentane-1,5-bisphosphonic Acid

ID: ALA1161205

Chembl Id: CHEMBL1161205

PubChem CID: 44358746

Max Phase: Preclinical

Molecular Formula: C5H12O7P2

Molecular Weight: 246.09

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CCCP(=O)(O)O)CP(=O)(O)O

Standard InChI:  InChI=1S/C5H12O7P2/c6-5(4-14(10,11)12)2-1-3-13(7,8)9/h1-4H2,(H2,7,8,9)(H2,10,11,12)

Standard InChI Key:  FKDNMNYXYZDBDH-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

PGK1 Phosphoglycerate kinase 1 (54 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: 246.09Molecular Weight (Monoisotopic): 246.0058AlogP: -0.31#Rotatable Bonds: 6
Polar Surface Area: 132.13Molecular Species: ACIDHBA: 3HBD: 4
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 1.44CX Basic pKa: CX LogP: -2.18CX LogD: -6.91
Aromatic Rings: Heavy Atoms: 14QED Weighted: 0.47Np Likeness Score: 0.65

References

1. Jakeman DL, Ivory AJ, Williamson MP, Blackburn GM..  (1998)  Highly potent bisphosphonate ligands for phosphoglycerate kinase.,  41  (23): [PMID:9804684] [10.1021/jm970839y]

Source