Details of the Drug

General Information of Drug (ID: DMZQP7N)

Drug Name
ZD7114
Synonyms
Zeneca ZD7114; ZD7114; ZD 7114; ICI D7114; UNII-EF5S87KTK2; EF5S87KTK2; (S)-4-(2-Hydroxy-3-phenoxypropylaminoethoxy)-N-(2-methoxyethyl)phenoxyacetamide; Acetamide, 2-(4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-N-(2-methoxyethyl)-, (S)-; C22H30N2O6; 129689-30-1; AC1L3TKA; SCHEMBL304881; CHEMBL1788312; ICI-D-7114; ZINC3793213; LS-9736; API0009229; 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]-N-(2-methoxyethyl)acetamide; NCGC00163153-01; AJ-45629
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 418.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H30N2O6
IUPAC Name
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]-N-(2-methoxyethyl)acetamide
Canonical SMILES
COCCNC(=O)COC1=CC=C(C=C1)OCCNC[C@@H](COC2=CC=CC=C2)O
InChI
InChI=1S/C22H30N2O6/c1-27-13-12-24-22(26)17-30-21-9-7-20(8-10-21)28-14-11-23-15-18(25)16-29-19-5-3-2-4-6-19/h2-10,18,23,25H,11-17H2,1H3,(H,24,26)/t18-/m0/s1
InChIKey
RVMBDLSFFNKKLG-SFHVURJKSA-N
Cross-matching ID
PubChem CID
121877
CAS Number
129689-30-1
TTD ID
D05EPU
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.