TPI 1361-17   Click here for help

GtoPdb Ligand ID: 1315

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MCH1 receptor Hs Antagonist Antagonist 8.2 pIC50 - 1
pIC50 8.2 [1]