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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

590.6

Logarithm of the Partition Coefficient

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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	Distribution of beta 1- and beta 2-adrenoceptor subtypes in various mouse tissues. Neurosci Lett. 1993 Sep 17;160(1):96-100.