Details of the Drug

General Information of Drug (ID: DML79NU)

• Drug Name: CGP 20712A
• Synonyms: GKJZEKSHCJELPL-UHFFFAOYSA-N; Cgp 20712; CGP-20712A; CGP-20712; 137888-49-4; CGP20712A; C23H25F3N4O5; 81015-67-0; 2-hydroxy-5-{2-[(2-hydroxy-3-{4-[1-methyl-4-(trifluoromethyl)-1h-imidazol-2-yl]phenoxy}propyl)amino]ethoxy}benzamide; Cgp 26505; CGP 20712-A; 2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide; Cgp-20712-A; SR-01000076208; 2-Hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide; CGP 26505

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight; 590.6
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 11
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 13
• Chemical Identifiers:
  Formula: C24H29F3N4O8S
  IUPAC Name: 2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide;methanesulfonic acid
  Canonical SMILES: CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F.CS(=O)(=O)O
  InChI: InChI=1S/C23H25F3N4O5.CH4O3S/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;1-5(2,3)4/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33);1H3,(H,2,3,4)
  InChIKey: VFPOVCXWKBYDNF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10008573
  CAS Number: 105737-62-0
  TTD ID: D0J2CR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-1 (ADRB1)	TTR6W5O	ADRB1_HUMAN	Antagonist	[3], [2]

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 541).
• [2] Uptake of radioligands by rat heart and lung in vivo: CGP 12177 does and CGP 26505 does not reflect binding to beta-adrenoceptors. Eur J Pharmacol. 1992 Nov 3;222(1):107-12.
• [3] Distribution of beta 1- and beta 2-adrenoceptor subtypes in various mouse tissues. Neurosci Lett. 1993 Sep 17;160(1):96-100.
• [4] Beta-blockers in the treatment of hypertension: are there clinically relevant differences Postgrad Med. 2009 May;121(3):90-8.
• [5] Adrenergic activation of electrogenic K+ secretion in guinea pig distal colonic epithelium: involvement of beta1- and beta2-adrenergic receptors. Am J Physiol Gastrointest Liver Physiol. 2009 Aug;297(2):G269-77.
• [6] Impact of exogenous beta-adrenergic receptor stimulation on hepatosplanchnic oxygen kinetics and metabolic activity in septic shock. Crit Care Med. 1999 Feb;27(2):325-31.
• [7] Prediction and experimental validation of acute toxicity of beta-blockers in Ceriodaphnia dubia. Environ Toxicol Chem. 2005 Oct;24(10):2470-6.
• [8] Topical dorzolamide 2%/timolol 0.5% ophthalmic solution: a review of its use in the treatment of glaucoma and ocular hypertension. Drugs Aging. 2006;23(12):977-95.
• [9] Current therapeutic uses and potential of beta-adrenoceptor agonists and antagonists. Eur J Clin Pharmacol. 1998 Feb;53(6):389-404.
• [10] beta-adrenergic enhancement of brain kynurenic acid production mediated via cAMP-related protein kinase A signaling. Prog Neuropsychopharmacol Biol Psychiatry. 2009 Apr 30;33(3):519-29.
• [11] beta(2)-adrenoceptors are critical for antidepressant treatment of neuropathic pain. Ann Neurol. 2009 Feb;65(2):218-25.