midostaurin   Click here for help

GtoPdb Ligand ID: 5702

Synonyms: CGP 41231 | CGP 41251 | N-benzoylstaurosporine | PKC412 | Rydapt®
Approved drug PDB Ligand Immunopharmacology Ligand
midostaurin is an approved drug (FDA & EMA (2017))
Compound class: Synthetic organic
Comment: Midostaurin is an analogue of staurosporine, and was originally described as a PKC inhibitor [5]. It was later reported as an inhibitor of fms-related tyrosine kinase 3 (FLT3) [6].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 77.73
Molecular weight 570.23
XLogP 7.8
No. Lipinski's rules broken 1
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Canonical SMILES COC1C(CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C
Isomeric SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C
InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA & EMA (2017))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7677 midostaurin
Synonyms Click here for help
CGP 41231 | CGP 41251 | N-benzoylstaurosporine | PKC412 | Rydapt®
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-2038921
Reactome Reaction Reactome logo R-HSA-9702508, R-HSA-9695828, R-HSA-9669893, R-HSA-9669898, R-HSA-9702601, R-HSA-1839039, R-HSA-2077420
Other databases
CAS Registry No. 120685-11-2
ChEMBL Ligand CHEMBL608533
DrugCentral Ligand 5231
GtoPdb PubChem SID 178102329
PubChem CID 9829523
RCSB PDB Ligand 2K2
Search Google for chemical match using the InChIKey BMGQWWVMWDBQGC-IIFHNQTCSA-N
Search Google for chemicals with the same backbone BMGQWWVMWDBQGC
Search PubMed clinical trials midostaurin
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Search PubMed titles/abstracts midostaurin
UniChem Compound Search for chemical match using the InChIKey BMGQWWVMWDBQGC-IIFHNQTCSA-N
UniChem Connectivity Search for chemical match using the InChIKey BMGQWWVMWDBQGC-IIFHNQTCSA-N
Wikipedia Midostaurin

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PKC 412 (links to external site)
Cat. No. 2992