K-252a   Click here for help

GtoPdb Ligand ID: 336

Synonyms: K252a | ST50826373 | staurosporine aglycone
Compound class: Natural product
Comment: K252a is an alkaloid isolated from Nocardiopisis soil fungi. It is an analogue of staurosporine. There is some ambiguity surrounding the exact stereochemistry of this compound, with an alternative representation being CID 3035817.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 94.72
Molecular weight 467.15
XLogP 5.34
No. Lipinski's rules broken 1
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Canonical SMILES COC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
Isomeric SMILES COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m0/s1
Classification Click here for help
Compound class Natural product
Synonyms Click here for help
K252a | ST50826373 | staurosporine aglycone
Database Links Click here for help
Specialist databases
GPCRdb Ligand K-252a
Other databases
BindingDB Ligand 6760
CAS Registry No. 97161-97-2 (source: Scifinder)
ChEMBL Ligand CHEMBL416056
DrugBank Ligand DB02152
GtoPdb PubChem SID 135652695
PubChem CID 490561
Search Google for chemical match using the InChIKey KOZFSFOOLUUIGY-IYYJOCMQSA-N
Search Google for chemicals with the same backbone KOZFSFOOLUUIGY
UniChem Compound Search for chemical match using the InChIKey KOZFSFOOLUUIGY-IYYJOCMQSA-N
UniChem Connectivity Search for chemical match using the InChIKey KOZFSFOOLUUIGY-IYYJOCMQSA-N
Wikipedia K252a