belizatinib   Click here for help

GtoPdb Ligand ID: 10474

Synonyms: compound 36 [PMID: 22734674] | TSR-011 | TSR011
PDB Ligand
Compound class: Synthetic organic
Comment: Belizatinib (TSR-011) is an inhibitor of anaplastic lymphoma kinase (ALK) [1]. It is reported as being potent, selective, and orally bioavailable, and was designed by Tesaro for potential anti-tumour activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 99.49
Molecular weight 577.34
XLogP 5.24
No. Lipinski's rules broken 1
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Canonical SMILES CC(NC(=O)C1CCC(CC1)n1c(NC(=O)c2ccc(cc2)F)nc2c1cc(cc2)CN1CCC(CC1)C(O)(C)C)C
Isomeric SMILES CC(NC(=O)C1CCC(CC1)n1c(NC(=O)c2ccc(cc2)F)nc2c1cc(cc2)CN1CCC(CC1)C(O)(C)C)C
InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10155 belizatinib
Synonyms Click here for help
compound 36 [PMID: 22734674] | TSR-011 | TSR011
Database Links Click here for help
BindingDB Ligand 50396243
CAS Registry No. 1357920-84-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL2172308
GtoPdb PubChem SID 385612233
PubChem CID 57345941
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