pamidronic acid   

GtoPdb Ligand ID: 7259

Abbreviated name: disodium pamidronate
Synonyms: Aredia® | CGP-23339AE
pamidronic acid is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: Pamidronic acid is a bisphosphonate drug.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 4
Topological polar surface area 180.93
Molecular weight 235
XLogP -4.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES NCCC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES NCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChI Key WRUUGTRCQOWXEG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1991))
IUPAC Name
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
International Nonproprietary Names
INN number INN
6305 pamidronic acid
Synonyms
Aredia® | CGP-23339AE
Comments
Pamidronic acid is a bisphosphonate drug.
Database Links
CAS Registry No. 40391-99-9
ChEMBL Ligand CHEMBL834
DrugBank Ligand DB00282
DrugCentral Ligand 2048
GtoPdb PubChem SID 178103833
PubChem CID 4674
RCSB PDB Ligand 210
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SynPHARM 79436 (in complex with farnesyl diphosphate synthase)
Wikipedia Pamidronic acid