Details of the Drug

General Information of Drug (ID: DMTYD8Q)

Drug Name
ZD2079
Synonyms
Talibegron hydrochloride; ZD 2079; 178600-17-4; Talibegron HCl; ICID2079; UNII-N251Q608VU; ZD-2079; Talibegron hydrochloride [USAN]; ZD2079; SCH 417849; N251Q608VU; NCGC00092315-01; 4-[2-[[(2R)-2-HYDROXY-2-PHENYLETHYL]AMINO]ETHOXY]-BENZENEACETIC ACID HYDROCHLORIDE; DSSTox_RID_83233; DSSTox_CID_28968; DSSTox_GSID_49042; Talibegron hydrochloride (USAN); Benzeneacetic acid, 4-(2-(((2R)-2-hydroxy-2-phenylethyl)amino)ethoxy)-, hydrochloride; CAS-178600-17-4; Talibegron hydrochloride; ZD 2079 hydrochloride; AC1L4KMI; C18H21NO4.HCl
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 351.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C18H22ClNO4
IUPAC Name
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid;hydrochloride
Canonical SMILES
C1=CC=C(C=C1)[C@H](CNCCOC2=CC=C(C=C2)CC(=O)O)O.Cl
InChI
InChI=1S/C18H21NO4.ClH/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22;/h1-9,17,19-20H,10-13H2,(H,21,22);1H/t17-;/m0./s1
InChIKey
KCEFVYIWOQSJCH-LMOVPXPDSA-N
Cross-matching ID
PubChem CID
158793
CAS Number
178600-17-4
TTD ID
D0V9IE
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-3 (ADRB3) TTMXGCW ADRB3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic complication
ICD Disease Classification 5A2Y
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-3 (ADRB3) DTT ADRB3 7.81E-01 0.02 0.16
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Effects of the two beta3-agonists, ZD7114 and ZD2079 on 24 hour energy expenditure and respiratory quotient in obese subjects. Int J Obes Relat Metab Disord. 2000 Dec;24(12):1553-60.
2 Urinary tract toxicity in rats following administration of beta 3-adrenoceptor agonists. Toxicol Pathol. 1999 Mar-Apr;27(2):165-70.