CEP-1347   Click here for help

GtoPdb Ligand ID: 8173

Synonyms: CEP 1347 | CEP1347 | KT-7515 | KT7515 [5]
Compound class: Synthetic organic
Comment: CEP-1347 is a semi-synthetic analogue of the natural alkaloid K-252a [5]. CEP-1347 was originally identified as a pan-mixed lineage kinase (MLK) family inhibitor [8]. In this setting it inhibits downstream c-jun N-terminal kinase (JNK) activation and has neuroprotective activity [1-2,7].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 145.32
Molecular weight 615.19
XLogP 7.52
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCSCc1ccc2c(c1)c1c3C(=O)NCc3c3c4c1n2C1CC(C(O1)(n4c1c3cc(cc1)CSCC)C)(O)C(=O)OC
Isomeric SMILES CCSCc1ccc2c(c1)c1c3C(=O)NCc3c3c4c1n2[C@H]1C[C@]([C@](O1)(n4c1c3cc(cc1)CSCC)C)(O)C(=O)OC
InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
InChI Key SCMLRESZJCKCTC-KMYQRJGFSA-N
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Compound class Synthetic organic
Synonyms Click here for help
CEP 1347 | CEP1347 | KT-7515 | KT7515 [5]
Database Links Click here for help
ChEMBL Ligand CHEMBL290352
GtoPdb PubChem SID 249565853
PubChem CID 9917013
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Tocris
CEP 1347
Cat. No. 4924