IIK7   Click here for help

GtoPdb Ligand ID: 1350

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 43.26
Molecular weight 348.18
XLogP 4.37
No. Lipinski's rules broken 0
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Canonical SMILES CCCC(=O)NCCc1c2c3ccccc3Cn2c2c1cc(OC)cc2
Isomeric SMILES CCCC(=O)NCCc1c2c3ccccc3Cn2c2c1cc(OC)cc2
InChI InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
1. Baba K, Benleulmi-Chaachoua A, Journé AS, Kamal M, Guillaume JL, Dussaud S, Gbahou F, Yettou K, Liu C, Contreras-Alcantara S et al.. (2013)
Heteromeric MT1/MT2 melatonin receptors modulate photoreceptor function.
Sci Signal, 6 (296): ra89. [PMID:24106342]
2. Faust R, Garratt PJ, Jones R, Yeh LK, Tsotinis A, Panoussopoulou M, Calogeropoulou T, Teh MT, Sugden D. (2000)
Mapping the melatonin receptor. 6. Melatonin agonists and antagonists derived from 6H-isoindolo[2,1-a]indoles, 5,6-dihydroindolo[2,1-a]isoquinolines, and 6,7-dihydro-5H-benzo[c]azepino[2,1-a]indoles.
J Med Chem, 43 (6): 1050-61. [PMID:10737738]
3. Sugden D, Yeh LK, Teh MT. (1999)
Design of subtype selective melatonin receptor agonists and antagonists.
Reprod Nutr Dev, 39 (3): 335-44. [PMID:10420436]