zoledronic acid   Click here for help

GtoPdb Ligand ID: 3177

Synonyms: Aclasta® | CGP-42446 | CGP-42446A | Reclast® | zoledronate | Zometa®
Approved drug PDB Ligand
zoledronic acid is an approved drug (FDA and EMA (2001))
Compound class: Synthetic organic
Comment: Marketed formulations may contain zoledronic acid monohydrate (PubChem CID 121586).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 172.73
Molecular weight 272
XLogP -4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O
InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
InChI Key XRASPMIURGNCCH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2001))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid
International Nonproprietary Names Click here for help
INN number INN
7254 zoledronic acid
Synonyms Click here for help
Aclasta® | CGP-42446 | CGP-42446A | Reclast® | zoledronate | Zometa®
Database Links Click here for help
CAS Registry No. 118072-93-8
ChEBI CHEBI:46557
ChEMBL Ligand CHEMBL924
DrugBank Ligand DB00399
DrugCentral Ligand 2868
GtoPdb PubChem SID 135651365
Immunopaedia Search zoledronic acid
PubChem CID 68740
RCSB PDB Ligand ZOL
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SynPHARM 7090 (in complex with farnesyl diphosphate synthase)
7091 (in complex with farnesyl diphosphate synthase)
7126 (in complex with farnesyl diphosphate synthase)
7127 (in complex with farnesyl diphosphate synthase)
Wikipedia Zoledronate

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Tocris
Zoledronic Acid
Cat. No. 6111