TPI 1361-17   Click here for help

GtoPdb Ligand ID: 1315

Compound class: Synthetic organic
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 6
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 115
Molecular weight 470.26
XLogP 4.79
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Fc1cccc(c1)CCN1C(CCCN=C(N)N)CN(C1=S)C(CNCc1ccccc1)C
Isomeric SMILES Fc1cccc(c1)CCN1[C@@H](CCCN=C(N)N)CN(C1=S)[C@H](CNCc1ccccc1)C
InChI InChI=1S/C25H35FN6S/c1-19(16-29-17-21-7-3-2-4-8-21)32-18-23(11-6-13-30-24(27)28)31(25(32)33)14-12-20-9-5-10-22(26)15-20/h2-5,7-10,15,19,23,29H,6,11-14,16-18H2,1H3,(H4,27,28,30)/t19-,23-/m0/s1
InChI Key DSJVYEAOYVHUJW-CVDCTZTESA-N
References
1. Nagasaki H, Chung S, Dooley CT, Wang Z, Li C, Saito Y, Clark SD, Houghten RA, Civelli O. (2009)
The pharmacological properties of a novel MCH1 receptor antagonist isolated from combinatorial libraries.
Eur J Pharmacol, 602 (2-3): 194-202. [PMID:19041642]