talmapimod   Click here for help

GtoPdb Ligand ID: 7817

Synonyms: SCIO 469 hydrochloride | SCIO-469
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Talmapimod is an orally bioavailable, investigational small-molecule p38 mitogen-activated protein kinase (MAPK) inhibitor with potential immunomodulating, anti-inflammatory, and antineoplastic activities.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 65.86
Molecular weight 512.2
XLogP 4.16
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(cc1)CN1CC(C)N(CC1C)C(=O)c1cc2c(cn(c2cc1Cl)C)C(=O)C(=O)N(C)C
Isomeric SMILES Fc1ccc(cc1)CN1C[C@@H](C)N(C[C@@H]1C)C(=O)c1cc2c(cn(c2cc1Cl)C)C(=O)C(=O)N(C)C
InChI InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
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
8957 talmapimod
Synonyms Click here for help
SCIO 469 hydrochloride | SCIO-469
Database Links Click here for help
CAS Registry No. 309913-83-5
ChEMBL Ligand CHEMBL514201
GtoPdb PubChem SID 223366148
PubChem CID 9871074
RCSB PDB Ligand 469
Search Google for chemical match using the InChIKey ZMELOYOKMZBMRB-DLBZAZTESA-N
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SynPHARM 80639 (in complex with mitogen-activated protein kinase 14)
UniChem Compound Search for chemical match using the InChIKey ZMELOYOKMZBMRB-DLBZAZTESA-N
UniChem Connectivity Search for chemical match using the InChIKey ZMELOYOKMZBMRB-DLBZAZTESA-N