STAUROSPORINE

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Molecule Category Free-form
UNII H88EPA0A3N
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HKSZLNNOFSGOKW-FYTWVXJKSA-N
Smiles CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
InChI
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N4O3
Molecular Weight 466.53
AlogP 3.82
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 69.45
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 0.1 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 3120 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.1-16060 - - -

Cross References

Resources Reference
ChEMBL CHEMBL388978
FDA SRS H88EPA0A3N
PDB STU
PubChem 44259
SureChEMBL SCHEMBL8157
CONTENTS