balamapimod   

GtoPdb Ligand ID: 9925

Synonyms: MKI-833 | MKI833
Compound class: Synthetic organic
Comment: Balamapimod (MKI-833) is an orally active, reversible kinase inhibitor that was developed for antineoplastic potential. It has a selectivity profile that includes inhibition of Ras/Raf/MEK/MAPK signalling pathway. The chemical structure is claimed as Example 11 in patent US20090062281A1 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 107.54
Molecular weight 573.21
XLogP 5.28
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(cc1N1CCC(CC1)N1CCCC1)ncc(c2Nc1ccc(c(c1)Cl)Sc1nccn1C)C#N
Isomeric SMILES COc1cc2c(cc1N1CCC(CC1)N1CCCC1)ncc(c2Nc1ccc(c(c1)Cl)Sc1nccn1C)C#N
InChI InChI=1S/C30H32ClN7OS/c1-36-14-9-33-30(36)40-28-6-5-21(15-24(28)31)35-29-20(18-32)19-34-25-17-26(27(39-2)16-23(25)29)38-12-7-22(8-13-38)37-10-3-4-11-37/h5-6,9,14-17,19,22H,3-4,7-8,10-13H2,1-2H3,(H,34,35)
InChI Key CVAKNHIXTWLGJO-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel