SCH 57790   Click here for help

GtoPdb Ligand ID: 350

Synonyms: SCH-57790 | SCH57790
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 75.78
Molecular weight 437.21
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)S(=O)c1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)C#N
Isomeric SMILES COc1ccc(cc1)S(=O)c1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)C#N
InChI InChI=1S/C25H31N3O2S/c1-30-22-9-13-24(14-10-22)31(29)23-11-7-20(8-12-23)25(19-26)28-17-15-27(16-18-28)21-5-3-2-4-6-21/h7-14,21,25H,2-6,15-18H2,1H3
InChI Key BFELQLHLUNQIHL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-cyclohexylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)sulfinylphenyl]acetonitrile
Synonyms Click here for help
SCH-57790 | SCH57790
Database Links Click here for help
BindingDB Ligand 50092317
ChEMBL Ligand CHEMBL73341
GtoPdb PubChem SID 135651029
PubChem CID 9867750
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