RTI-118   

GtoPdb Ligand ID: 7929

Compound class: Synthetic organic
Comment: RTI-118 is a small molecule antagonist of the neuropeptide S (NPS) receptor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.12
Molecular weight 448.25
XLogP 3.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CCN2C(C1)C(OC2=O)(c1ccccc1)c1ccccc1)NCCN1CCCCC1
Isomeric SMILES O=C(N1CCN2C(C1)C(OC2=O)(c1ccccc1)c1ccccc1)NCCN1CCCCC1
InChI InChI=1S/C26H32N4O3/c31-24(27-14-17-28-15-8-3-9-16-28)29-18-19-30-23(20-29)26(33-25(30)32,21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,23H,3,8-9,14-20H2,(H,27,31)
InChI Key JJDDRYMIPIEXKX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-oxo-1,1-di(phenyl)-N-(2-piperidin-1-ylethyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[4,3-c]pyrazine-7-carboxamide
Database Links
ChEMBL Ligand CHEMBL470485
GtoPdb PubChem SID 249565612
PubChem CID 23121947
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