SB 272183   Click here for help

GtoPdb Ligand ID: 75

Synonyms: SB-272183
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 5
Topological polar surface area 51.71
Molecular weight 497.2
XLogP 5.02
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)c1cc2c(cc1Cl)CCN2C(=O)Nc1ccc(c2c1cccc2)c1ccncc1
Isomeric SMILES CN1CCN(CC1)c1cc2c(cc1Cl)CCN2C(=O)Nc1ccc(c2c1cccc2)c1ccncc1
InChI InChI=1S/C29H28ClN5O/c1-33-14-16-34(17-15-33)28-19-27-21(18-25(28)30)10-13-35(27)29(36)32-26-7-6-22(20-8-11-31-12-9-20)23-4-2-3-5-24(23)26/h2-9,11-12,18-19H,10,13-17H2,1H3,(H,32,36)
InChI Key DAPBIPAGJXKFCI-UHFFFAOYSA-N
References
1. Watson J, Roberts C, Scott C, Kendall I, Collin L, Day NC, Harries MH, Soffin E, Davies CH, Randall AD et al.. (2001)
SB-272183, a selective 5-HT(1A), 5-HT(1B) and 5-HT(1D) receptor antagonist in native tissue.
Br. J. Pharmacol., 133 (6): 797-806. [PMID:11454652]