Details of the Drug

General Information of Drug (ID: DMTGH8N)

Drug Name
GR-89696
Synonyms GR-103545; 1-Piperazinecarboxylic acid, 4-[(3,4-dichlorophenyl)acetyl]-3-(1-pyrrolidinylmethyl)-, methyl ester
Indication
Disease Entry ICD 11 Status REF
Neurodegenerative disorder 8A20-8A23 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) 2.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H25Cl2N3O3
IUPAC Name
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
Canonical SMILES
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
InChIKey
HJUAKZYKCANOOZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3505
ChEBI ID
CHEBI:91965
TTD ID
D0M7BW

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 Neurodegenerative disorder
ICD Disease Classification 8A20-8A23
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1649).
2 [(11)C]-GR89696, a potent kappa opiate receptor radioligand; in vivo binding of the R and S enantiomers. Nucl Med Biol. 2002 Jan;29(1):47-53.