SL422   Click here for help

GtoPdb Ligand ID: 8629

Synonyms: analogue 55f [PMID: 11472217]
Compound class: Synthetic organic
Comment: SL422 was identified using a structure-activity aided strategy to identify novel small molecule inhibitors of ADAM17, the tumor necrosis factor, alpha, converting enzyme (TACE) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 145.86
Molecular weight 462.25
XLogP 0.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)CNC(=O)C1Cc2ccc(cc2)OCCCC(C(C(=O)N1)CC(C)C)C(=O)NO
Isomeric SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@@H]([C@H](C(=O)N1)CC(C)C)C(=O)NO
InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
InChI Key HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
analogue 55f [PMID: 11472217]
Database Links Click here for help
ChEMBL Ligand CHEMBL88520
GtoPdb PubChem SID 252166829
PubChem CID 10344307
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