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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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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.