bosutinib   Click here for help

GtoPdb Ligand ID: 5710

Synonyms: Bosulif® | SK 606 | SK-606 | SKI 606
Approved drug PDB Ligand Immunopharmacology Ligand
bosutinib is an approved drug (FDA (2012), EMA (2013))
Compound class: Synthetic organic
Comment: Bosutinib is a Type-1 kinase inhibitor. This compound is a dual inhibitor of Src family kinases and Abl kinase activity [8].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 82.88
Molecular weight 529.16
XLogP 3.63
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc2c(cc1OCCCN1CCN(CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
Isomeric SMILES COc1cc2c(cc1OCCCN1CCN(CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2012), EMA (2013))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8715 bosutinib
Synonyms Click here for help
Bosulif® | SK 606 | SK-606 | SKI 606
Database Links Click here for help
CAS Registry No. 380843-75-4
ChEMBL Ligand CHEMBL288441
DrugBank Ligand DB06616
DrugCentral Ligand 4359
GtoPdb PubChem SID 178102336
PubChem CID 5328940
Search Google for chemical match using the InChIKey UBPYILGKFZZVDX-UHFFFAOYSA-N
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SynPHARM 78765 (in complex with ABL proto-oncogene 1, non-receptor tyrosine kinase)
81443 (in complex with serine/threonine kinase 10)
81653 (in complex with serine/threonine kinase 24)
81398 (in complex with SRC proto-oncogene, non-receptor tyrosine kinase)
UniChem Compound Search for chemical match using the InChIKey UBPYILGKFZZVDX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UBPYILGKFZZVDX-UHFFFAOYSA-N
Wikipedia Bosutinib

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Bosutinib (links to external site)
Cat. No. 4361