CGP 20712A   

GtoPdb Ligand ID: 541

Synonyms: CGP-20712A | CGP20712A
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 131.86
Molecular weight 494.18
XLogP 3.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(COc1ccc(cc1)c1nc(cn1C)C(F)(F)F)CNCCOc1ccc(c(c1)C(=O)N)O
Isomeric SMILES OC(COc1ccc(cc1)c1nc(cn1C)C(F)(F)F)CNCCOc1ccc(c(c1)C(=O)N)O
InChI InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)
InChI Key GKJZEKSHCJELPL-UHFFFAOYSA-N
References
1. Baker JG. (2005)
The selectivity of beta-adrenoceptor antagonists at the human beta1, beta2 and beta3 adrenoceptors.
Br. J. Pharmacol., 144 (3): 317-22. [PMID:15655528]
2. Candelore MR, Deng L, Tota L, Guan XM, Amend A, Liu Y, Newbold R, Cascieri MA, Weber AE. (1999)
Potent and selective human beta(3)-adrenergic receptor antagonists.
J. Pharmacol. Exp. Ther., 290 (2): 649-55. [PMID:10411574]
3. Louis SN, Nero TL, Iakovidis D, Jackman GP, Louis WJ. (1999)
LK 204-545, a highly selective beta1-adrenoceptor antagonist at human beta-adrenoceptors.
Eur. J. Pharmacol., 367 (2-3): 431-5. [PMID:10079020]
4. Méjean A, Guillaume JL, Strosberg AD. (1995)
Carazolol: a potent, selective beta 3-adrenoceptor agonist.
Eur. J. Pharmacol., 291 (3): 359-66. [PMID:8719421]