TRAP-101   Click here for help

GtoPdb Ligand ID: 10499

Synonyms: Trap101
Compound class: Synthetic organic
Comment: TRAP-101 is an achiral analogue of the NOP receptor antagonist J-113397 [1]. Despite its lack of chirality TRAP-101's pharmacological profile is similar to that of J-113397, but it is more easily synthesised.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 50.4
Molecular weight 397.27
XLogP 3.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1=C(CCN(C1)CC1CCCCCCC1)n1c(=O)n(c2c1cccc2)CC
Isomeric SMILES OCC1=C(CCN(C1)CC1CCCCCCC1)n1c(=O)n(c2c1cccc2)CC
InChI InChI=1S/C24H35N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19,28H,2-7,10-11,14-18H2,1H3
InChI Key DCRGHMJXEBSRQG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[1-(cyclooctylmethyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-3-ethylbenzimidazol-2-one
Synonyms Click here for help
Trap101
Database Links Click here for help
ChEMBL Ligand CHEMBL3182208
GtoPdb PubChem SID 387065581
PubChem CID 11494970
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UniChem Connectivity Search for chemical match using the InChIKey DCRGHMJXEBSRQG-UHFFFAOYSA-N