CL316243   Click here for help

GtoPdb Ligand ID: 3462

Synonyms: CL-316243 | CL316,243
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 4
Rotatable bonds 8
Topological polar surface area 125.32
Molecular weight 421.09
XLogP 2.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Cc1ccc2c(c1)OC(O2)(C(=O)O)C(=O)O)NCC(c1cccc(c1)Cl)O
Isomeric SMILES C[C@H](Cc1ccc2c(c1)OC(O2)(C(=O)O)C(=O)O)NC[C@@H](c1cccc(c1)Cl)O
InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/t11-,15+/m1/s1
InChI Key JEDJMKTVUPSHFW-ABAIWWIYSA-N
References
1. Hutchinson DS, Chernogubova E, Sato M, Summers RJ, Bengtsson T. (2006)
Agonist effects of zinterol at the mouse and human beta(3)-adrenoceptor.
Naunyn Schmiedebergs Arch. Pharmacol., 373 (2): 158-68. [PMID:16601951]
2. Sato M, Horinouchi T, Hutchinson DS, Evans BA, Summers RJ. (2007)
Ligand-directed signaling at the beta3-adrenoceptor produced by 3-(2-Ethylphenoxy)-1-[(1,S)-1,2,3,4-tetrahydronapth-1-ylamino]-2S-2-propanol oxalate (SR59230A) relative to receptor agonists.
Mol. Pharmacol., 72 (5): 1359-68. [PMID:17717109]
3. Yanagisawa T, Sato T, Yamada H, Sukegawa J, Nunoki K. (2000)
Selectivity and potency of agonists for the three subtypes of cloned human beta-adrenoceptors expressed in Chinese hamster ovary cells.
Tohoku J. Exp. Med., 192 (3): 181-93. [PMID:11249148]