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
SMILES / InChI / InChIKey
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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)
InChI Key UBPYILGKFZZVDX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2012), EMA (2013))
IUPAC Name Click here for help
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
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
RCSB PDB Ligand DB8
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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)
Wikipedia Bosutinib

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Tocris
Bosutinib
Cat. No. 4361