acumapimod   

GtoPdb Ligand ID: 9203

Synonyms: BCT 197 | BCT-197 | BCT197 | compound A [WO2013139809]
Compound class: Synthetic organic
Comment: Acumapimod (BCT-197) is an orally active p38 mitogen activated protein kinase inhibitor with potential anti-inflammatory action. This compound is claimed in patent WO2013139809 [1] and in patent WO2005009973 as EXAMPLE 52 [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 113.28
Molecular weight 385.15
XLogP 3.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cccc(c1)C(=O)c1cnn(c1N)c1cc(ccc1C)C(=O)NC1CC1
Isomeric SMILES N#Cc1cccc(c1)C(=O)c1cnn(c1N)c1cc(ccc1C)C(=O)NC1CC1
InChI InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29)
InChI Key VGUSQKZDZHAAEE-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[5-amino-4-(3-cyanobenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
International Nonproprietary Names
INN number INN
9917 acumapimod
Synonyms
BCT 197 | BCT-197 | BCT197 | compound A [WO2013139809]
Database Links
CAS Registry No. 836683-15-9 (source: WHO INN record)
GtoPdb PubChem SID 315661279
PubChem CID 11338127
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