Details of the Drug

General Information of Drug (ID: DMO8PN9)

Drug Name

OBERADILOL MONOETHYL MALEATE

Synonyms

TZC-5665; Oberadilol monoethyl maleate; Rac-6-[4-[2-[3-(5-Chloro-2-cyanophenoxy)-2-hydroxypropylamino]-2-methylpropylamino]phenyl]-4,5-dihydro-5-methyl-3(2H)-pyridazinone monoethylmaleate; Rac-6-[4-[2-[3-(5-Chloro-2-cyanophenoxy)-2-hydroxy-propylamino]-2-methylpropylamino]phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one maleic acid monoethyl ester; Rac-4-Chloro-2-[3-[[1,1-dimethyl-2-[[4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]amino]ethyl]amino]-2-hydroxypropoxy]benzonitrile mono[ethyl 2(Z)-butenedioate]

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

484

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H30ClN5O3
IUPAC Name: 4-chloro-2-[2-hydroxy-3-[[2-methyl-1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]propan-2-yl]amino]propoxy]benzonitrile
Canonical SMILES: CC1CC(=O)NN=C1C2=CC=C(C=C2)NCC(C)(C)NCC(COC3=C(C=CC(=C3)Cl)C#N)O
InChI: InChI=1S/C25H30ClN5O3/c1-16-10-23(33)30-31-24(16)17-5-8-20(9-6-17)28-15-25(2,3)29-13-21(32)14-34-22-11-19(26)7-4-18(22)12-27/h4-9,11,16,21,28-29,32H,10,13-15H2,1-3H3,(H,30,33)
InChIKey: SHAJOALCPZUGLR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3047798
CAS Number: 114856-44-9
TTD ID: D02ZEM

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	Modulator	[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

Hypertension

ICD Disease Classification

BA00-BA04

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

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002312)
2	US patent application no. 9,062,094, Dipeptide-based prodrug linkers for aliphatic amine-containing drugs.