AT-403   Click here for help

GtoPdb Ligand ID: 9747

Compound class: Synthetic organic
Comment: NOP receptor-selective nonpeptide agonist [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 52.65
Molecular weight 411.29
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)CC1C(=O)N(c2c1cccc2)C1CCN(CC1)C1CCC(CC1)C(C)C
Isomeric SMILES CNC(=O)CC1C(=O)N(c2c1cccc2)C1CCN(CC1)[C@@H]1CC[C@@H](CC1)C(C)C
InChI InChI=1S/C25H37N3O2/c1-17(2)18-8-10-19(11-9-18)27-14-12-20(13-15-27)28-23-7-5-4-6-21(23)22(25(28)30)16-24(29)26-3/h4-7,17-20,22H,8-16H2,1-3H3,(H,26,29)/t18-,19+,22?
InChI Key IGSSUIQLZJANKJ-QIDMFYOTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(1-(1-((1s,4s)-4-isopropylcyclohexyl)piperidin-4-yl)-2-oxoindolin-3-yl)-N-methylacetamide
Database Links Click here for help
GtoPdb PubChem SID 354702220
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