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]
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
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
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) 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) 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.