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
SMILES / InChI / InChIKey
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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)
InChI Key UHTHHESEBZOYNR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2011), EMA (2012))
IUPAC Name Click here for help
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
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
CAS Registry No. 443913-73-3
ChEMBL Ligand CHEMBL24828
DrugBank Ligand DB05294
DrugCentral Ligand 4178
GtoPdb PubChem SID 178102343
PubChem CID 3081361
RCSB PDB Ligand ZD6
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Wikipedia Vandetanib