AC-42   Click here for help

GtoPdb Ligand ID: 289

Synonyms: AC 42 | AC42
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 20.31
Molecular weight 301.24
XLogP 5.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1CCN(CC1)CCCC(=O)c1ccccc1C
Isomeric SMILES CCCCC1CCN(CC1)CCCC(=O)c1ccccc1C
InChI InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3
InChI Key ANTKBACNWQHQJE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
Synonyms Click here for help
AC 42 | AC42
Database Links Click here for help
BindingDB Ligand 50326219
CAS Registry No. 244291-63-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1242950
GtoPdb PubChem SID 135649882
PubChem CID 9948320
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