Details of the Drug

General Information of Drug (ID: DM96KF7)

Drug Name

GR-94839

Synonyms

GR-94839; 133407-20-2; 1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone; GR 94839; ACMC-20muxb; AC1L2ZIM; SCHEMBL9650718; gr94839; CTK0I2209; 4-Acetyl-1-((3,4-dichlorophenyl)acetyl)-2-((3-hydroxy-1-pyrrolidinyl)methyl)piperazine; L004338; Piperazine, 4-acetyl-1-((3,4-dichlorophenyl)acetyl)-2-((3-hydroxy-1-pyrrolidinyl)methyl)-

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

414.3

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H25Cl2N3O3
IUPAC Name: 1-[4-acetyl-2-[(3-hydroxypyrrolidin-1-yl)methyl]piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
Canonical SMILES: CC(=O)N1CCN(C(C1)CN2CCC(C2)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3
InChIKey: ZFWNCCCNZIYJAQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 131626
CAS Number: 133407-20-2
TTD ID: D02PIN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_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

Pain

ICD Disease Classification

MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

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 800003733)
2	GR94839, a kappa-opioid agonist with limited access to the central nervous system, has antinociceptive activity. Br J Pharmacol. 1992 Aug;106(4):783-9.