WB 4101   Click here for help

GtoPdb Ligand ID: 499

Synonyms: WB-4101 | WB4101
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 58.18
Molecular weight 345.16
XLogP 2.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1OCCNCC1COc2c(O1)cccc2)OC
Isomeric SMILES COc1cccc(c1OCCNCC1COc2c(O1)cccc2)OC
InChI InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
InChI Key GYSZUJHYXCZAKI-UHFFFAOYSA-N
References
1. Bylund DB, Blaxall HS, Iversen LJ, Caron MG, Lefkowitz RJ, Lomasney JW. (1992)
Pharmacological characteristics of alpha 2-adrenergic receptors: comparison of pharmacologically defined subtypes with subtypes identified by molecular cloning.
Mol Pharmacol, 42: 1-5. [PMID:1353247]
2. Chang DJ, Chang TK, Yamanishi SS, Salazar FH, Kosaka AH, Khare R, Bhakta S, Jasper JR, Shieh IS, Lesnick JD et al.. (1998)
Molecular cloning, genomic characterization and expression of novel human alpha1A-adrenoceptor isoforms.
FEBS Lett, 422 (2): 279-83. [PMID:9490024]
3. Daniels DV, Gever JR, Jasper JR, Kava MS, Lesnick JD, Meloy TD, Stepan G, Williams TJ, Clarke DE, Chang DJ et al.. (1999)
Human cloned alpha1A-adrenoceptor isoforms display alpha1L-adrenoceptor pharmacology in functional studies.
Eur J Pharmacol, 370 (3): 337-43. [PMID:10334511]
4. Devedjian JC, Esclapez F, Denis-Pouxviel C, Paris H. (1994)
Further characterization of human alpha 2-adrenoceptor subtypes: [3H]RX821002 binding and definition of additional selective drugs.
Eur J Pharmacol, 252 (1): 43-9. [PMID:7908642]
5. Ford AP, Daniels DV, Chang DJ, Gever JR, Jasper JR, Lesnick JD, Clarke DE. (1997)
Pharmacological pleiotropism of the human recombinant alpha1A-adrenoceptor: implications for alpha1-adrenoceptor classification.
Br J Pharmacol, 121 (6): 1127-35. [PMID:9249248]
6. Shibata K, Foglar R, Horie K, Obika K, Sakamoto A, Ogawa S, Tsujimoto G. (1995)
KMD-3213, a novel, potent, alpha 1a-adrenoceptor-selective antagonist: characterization using recombinant human alpha 1-adrenoceptors and native tissues.
Mol Pharmacol, 48 (2): 250-8. [PMID:7651358]
7. Uhlén S, Porter AC, Neubig RR. (1994)
The novel alpha-2 adrenergic radioligand [3H]-MK912 is alpha-2C selective among human alpha-2A, alpha-2B and alpha-2C adrenoceptors.
J Pharmacol Exp Ther, 271 (3): 1558-65. [PMID:7996470]
8. Waugh DJ, Gaivin RJ, Zuscik MJ, Gonzalez-Cabrera P, Ross SA, Yun J, Perez DM. (2001)
Phe-308 and Phe-312 in transmembrane domain 7 are major sites of alpha 1-adrenergic receptor antagonist binding. Imidazoline agonists bind like antagonists.
J Biol Chem, 276 (27): 25366-71. [PMID:11331292]