NCGC 84   

GtoPdb Ligand ID: 9168

Synonyms: ML 154 | NCGC 00185684 | NCGC00185684
Compound class: Synthetic organic
Comment: NCGC 84 is a competitive, selective, and brain penetrant NPS receptor antagonist [1]. We show the parent molecule, which is used experimentally as the bromide (PubChem CID 46930969).
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 50.93
Molecular weight 465.16
XLogP 10.9
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Cc1n(CC=Cc2ccccc2)c2[n+](c1P(=S)(c1ccccc1)c1ccccc1)cccc2
Isomeric SMILES Cc1n(C/C=C/c2ccccc2)c2[n+](c1P(=S)(c1ccccc1)c1ccccc1)cccc2
InChI InChI=1S/C29H26N2PS/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25/h2-22H,23H2,1H3/q+1/b16-13+
InChI Key VSWYSDPXUHVQCG-DTQAZKPQSA-N
Classification
Compound class Synthetic organic
Synonyms
ML 154 | NCGC 00185684 | NCGC00185684
Database Links
BindingDB Ligand 50443390
ChEMBL Ligand CHEMBL1474387
GtoPdb PubChem SID 315661251
PubChem CID 44634573
Search Google for chemical match using the InChIKey VSWYSDPXUHVQCG-DTQAZKPQSA-N
Search Google for chemicals with the same backbone VSWYSDPXUHVQCG
Search UniChem for chemical match using the InChIKey VSWYSDPXUHVQCG-DTQAZKPQSA-N
Search UniChem for chemicals with the same backbone VSWYSDPXUHVQCG