Y134   

GtoPdb Ligand ID: 5430

Synonyms: Y-134
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 92.25
Molecular weight 472.18
XLogP 5.88
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)N1CCN(CC1)C(C)C)c1ccc(cc1)O
Isomeric SMILES Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)N1CCN(CC1)C(C)C)c1ccc(cc1)O
InChI InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3
InChI Key LQEOPHGPHCWOAC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(4-hydroxyphenyl)-3-({4-[4-(propan-2-yl)piperazin-1-yl]phenyl}carbonyl)-1-benzothiophen-6-ol
Synonyms
Y-134
Database Links
CAS Registry No. 849662-80-2
ChEMBL Ligand CHEMBL178334
GtoPdb PubChem SID 178102083
PubChem CID 11784736
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Tocris
Y 134
Cat. No. 2676