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
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Molecular structure representations generated using Open Babel