TAK-715   Click here for help

GtoPdb Ligand ID: 9328

Synonyms: compound 8h [PMID: 16162000] | TAK 715 | TAK0715
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TAK-715 was developed as a p38 MAP kinase inhibitor, with anti-TNFα activity of potential clinical use as an anti-rheumatoid arthritis (RA) agent [1]. TAK-715 is now available for repurposing via the MRC-Industry Asset Sharing Initiative 2016 (full compound list).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 83.12
Molecular weight 399.14
XLogP 5.42
No. Lipinski's rules broken 1
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Canonical SMILES CCc1nc(c(s1)c1ccnc(c1)NC(=O)c1ccccc1)c1cccc(c1)C
Isomeric SMILES CCc1nc(c(s1)c1ccnc(c1)NC(=O)c1ccccc1)c1cccc(c1)C
InChI InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 8h [PMID: 16162000] | TAK 715 | TAK0715
Database Links Click here for help
BindingDB Ligand 50173609
CAS Registry No. 303162-79-0 (source: PubChem)
ChEMBL Ligand CHEMBL363648
GtoPdb PubChem SID 318164847
PubChem CID 9952773
RCSB PDB Ligand T75
Search Google for chemical match using the InChIKey HEKAIDKUDLCBRU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HEKAIDKUDLCBRU
SynPHARM 83879 (in complex with mitogen-activated protein kinase 14)
UniChem Compound Search for chemical match using the InChIKey HEKAIDKUDLCBRU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HEKAIDKUDLCBRU-UHFFFAOYSA-N