SB 222200   Click here for help

GtoPdb Ligand ID: 2131

Synonyms: SB-222200
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 41.99
Molecular weight 380.19
XLogP 6.38
No. Lipinski's rules broken 1
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Canonical SMILES CCC(c1ccccc1)NC(=O)c1c(C)c(nc2c1cccc2)c1ccccc1
Isomeric SMILES CC[C@@H](c1ccccc1)NC(=O)c1c(C)c(nc2c1cccc2)c1ccccc1
InChI InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1
1. Sarau HM, Feild JA, Ames RS, Foley JJ, Nuthulaganti P, Schmidt DB, Buckley PT, Elshourbagy NA, Brawner ME, Luttmann MA et al.. (2001)
Molecular and pharmacological characterization of the murine tachykinin NK(3) receptor.
Eur J Pharmacol, 413 (2-3): 143-50. [PMID:11226387]
2. Sarau HM, Griswold DE, Bush B, Potts W, Sandhu P, Lundberg D, Foley JJ, Schmidt DB, Webb EF, Martin LD et al.. (2000)
Nonpeptide tachykinin receptor antagonists. II. Pharmacological and pharmacokinetic profile of SB-222200, a central nervous system penetrant, potent and selective NK-3 receptor antagonist.
J Pharmacol Exp Ther, 295 (1): 373-81. [PMID:10992004]