Details of the Drug

General Information of Drug (ID: DMUZW80)

Drug Name

RWJ-68141

Synonyms

RWJ-68141; CHEMBL180312; BDBM50160158; 1-{4-[4-(2-Isopropoxy-phenyl)-piperazin-1-yl]-2-oxo-butyl}-5-oxo-pyrrolidine-2-carboxylic acid ethyl ester

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

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

445.6

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C24H35N3O5
IUPAC Name: ethyl 5-oxo-1-[2-oxo-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]butyl]pyrrolidine-2-carboxylate
Canonical SMILES: CCOC(=O)C1CCC(=O)N1CC(=O)CCN2CCN(CC2)C3=CC=CC=C3OC(C)C
InChI: InChI=1S/C24H35N3O5/c1-4-31-24(30)21-9-10-23(29)27(21)17-19(28)11-12-25-13-15-26(16-14-25)20-7-5-6-8-22(20)32-18(2)3/h5-8,18,21H,4,9-17H2,1-3H3
InChIKey: WOLMQTMNCPQASG-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25

Molecular Expression Atlas (MEA)

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References

1	Pharmacophore identification of alpha(1A)-adrenoceptor antagonists. Bioorg Med Chem Lett. 2005 Feb 1;15(3):657-64.