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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand TRAP-101
Other databases
ChEMBL Ligand CHEMBL3182208
GtoPdb PubChem SID 387065581
PubChem CID 11494970
Search Google for chemical match using the InChIKey DCRGHMJXEBSRQG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DCRGHMJXEBSRQG
UniChem Compound Search for chemical match using the InChIKey DCRGHMJXEBSRQG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DCRGHMJXEBSRQG-UHFFFAOYSA-N