vandetanib   Click here for help

GtoPdb Ligand ID: 5717

Synonyms: Caprelsa® | CH 331 | ZD 6474 | ZD-6474 | ZD6474
Approved drug PDB Ligand
vandetanib is an approved drug (FDA (2011), EMA (2012))
Compound class: Synthetic organic
Comment: Vandetanib is a Type-1 kinase inhibitor. It potently inhibits RET, VEGFR-2 (KDR) and EGFR tyrosine kinase activity [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 59.51
Molecular weight 474.11
XLogP 4.14
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc2c(ncnc2cc1OCC1CCN(CC1)C)Nc1ccc(cc1F)Br
Isomeric SMILES COc1cc2c(ncnc2cc1OCC1CCN(CC1)C)Nc1ccc(cc1F)Br
InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2011), EMA (2012))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8365 vandetanib
Synonyms Click here for help
Caprelsa® | CH 331 | ZD 6474 | ZD-6474 | ZD6474
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-1216528
Reactome Reaction Reactome logo R-HSA-1220610
Other databases
CAS Registry No. 443913-73-3
ChEMBL Ligand CHEMBL24828
DrugBank Ligand DB05294
DrugCentral Ligand 4178
GtoPdb PubChem SID 178102343
PubChem CID 3081361
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UniChem Compound Search for chemical match using the InChIKey UHTHHESEBZOYNR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UHTHHESEBZOYNR-UHFFFAOYSA-N
Wikipedia Vandetanib