belizatinib   

GtoPdb Ligand ID: 10474

Synonyms: compound 36 [PMID: 22734674] | TSR-011 | TSR011
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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key WSTUJEXAPHIEIM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
International Nonproprietary Names
INN number INN
10155 belizatinib
Synonyms
compound 36 [PMID: 22734674] | TSR-011 | TSR011
Comments
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.
Database Links
BindingDB Ligand 50396243
CAS Registry No. 1357920-84-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL2172308
GtoPdb PubChem SID 385612233
PubChem CID 57345941
RCSB PDB Ligand 0UV
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