balamapimod   Click here for help

GtoPdb Ligand ID: 9925

Synonyms: MKI-833 | MKI833
Immunopharmacology Ligand
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].
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8813 balamapimod
Synonyms Click here for help
MKI-833 | MKI833
Database Links Click here for help
CAS Registry No. 863029-99-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL2104954
GtoPdb PubChem SID 363894219
PubChem CID 11478684
Search Google for chemical match using the InChIKey CVAKNHIXTWLGJO-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey CVAKNHIXTWLGJO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CVAKNHIXTWLGJO-UHFFFAOYSA-N