Synonyms: KT5720
Comment: Analogue of staurosporine
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
6
|
Hydrogen bond donors
|
2
|
Rotatable bonds
|
7
|
Topological polar surface area
|
94.72
|
Molecular weight
|
537.23
|
XLogP
|
7.83
|
No. Lipinski's rules broken
|
1
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CCCCCCOC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
|
Isomeric SMILES
|
CCCCCCOC(=O)[C@@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
|
InChI
|
InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32-/m0/s1
|
InChI Key
|
ZHEHVZXPFVXKEY-IKZDWWSZSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|