[3H]apafant   

GtoPdb Ligand ID: 1859

Synonyms: [3H]WEB 2086
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 100.33
Molecular weight 455.12
XLogP 3.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CCOCC1)CCc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
Isomeric SMILES O=C(N1CCOCC1)CCc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
InChI InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
InChI Key JGPJQFOROWSRRS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one
Synonyms
[3H]WEB 2086
Database Links
ChEMBL Ligand CHEMBL280164
GtoPdb PubChem SID 135651137
PubChem CID 65889
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Tocris
WEB 2086
Cat. No. 2339