compound 7e [PMID: 21571530]   Click here for help

GtoPdb Ligand ID: 5515

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 1
Rotatable bonds 13
Topological polar surface area 103.03
Molecular weight 533.14
XLogP 6.17
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NCCCCc1nnc(o1)c1ccc(c(c1)Cl)OC(F)(F)F)CCCc1ccc2c(n1)nccc2
Isomeric SMILES O=C(NCCCCc1nnc(o1)c1ccc(c(c1)Cl)OC(F)(F)F)CCCc1ccc2c(n1)nccc2
InChI InChI=1S/C25H23ClF3N5O3/c26-19-15-17(10-12-20(19)37-25(27,28)29)24-34-33-22(36-24)8-1-2-13-30-21(35)7-3-6-18-11-9-16-5-4-14-31-23(16)32-18/h4-5,9-12,14-15H,1-3,6-8,13H2,(H,30,35)
InChI Key RCSBCWXPGSPJNF-UHFFFAOYSA-N
References
1. Bhuniya D, Umrani D, Dave B, Salunke D, Kukreja G, Gundu J, Naykodi M, Shaikh NS, Shitole P, Kurhade S et al.. (2011)
Discovery of a potent and selective small molecule hGPR91 antagonist.
Bioorg Med Chem Lett, 21 (12): 3596-602. [PMID:21571530]