SB 228357   Click here for help

GtoPdb Ligand ID: 192

Synonyms: SB-228357 | SB228357
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 54.46
Molecular weight 431.13
XLogP 4.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cc(F)cc(c1)c1cccnc1
Isomeric SMILES COc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cc(F)cc(c1)c1cccnc1
InChI InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)
InChI Key RRJLJKRFFRZRAF-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
5-HT2C receptor Hs Antagonist Antagonist 9.0 – 9.1 pKi - 1-2
pKi 9.0 – 9.1 [1-2]
5-HT2B receptor Hs Antagonist Antagonist 8.0 – 8.1 pKi - 1-2
pKi 8.0 – 8.1 [1-2]
5-HT2A receptor Hs Antagonist Antagonist 6.9 – 7.0 pKi - 1-2
pKi 6.9 – 7.0 [1-2]