K-252a   

GtoPdb Ligand ID: 336

Synonyms: K252a | ST50826373 | staurosporine aglycone
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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key KOZFSFOOLUUIGY-IYYJOCMQSA-N
Classification
Compound class Natural product or derivative
Synonyms
K252a | ST50826373 | staurosporine aglycone
Database Links
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
Search UniChem for chemical match using the InChIKey KOZFSFOOLUUIGY-IYYJOCMQSA-N
Search UniChem for chemicals with the same backbone KOZFSFOOLUUIGY
Wikipedia K252a