Details of the Drug

General Information of Drug (ID: DM4O7KA)

Drug Name
R-84760
Synonyms
R-84760; R-84761; R-86436; R 86428; R 84761; R-86428; R 86436; R 84760; 3-(1-Pyrrolidinylmethyl)-4-(5,6-dichloro-1-indancarbonyl)-tetrahydro-1,4-thiazine hydrochloride; Thiomorpholine, 4-((5,6-dichloro-2,3-dihydro-1H-inden-1-yl)carbonyl)-3-(1-pyrrolidinylmethyl)-, monohydrochloride, (R-(R*,S*))-; C19H24Cl2N2OS.HCl; 157824-23-2; AC1L3220; LS-173526; [(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3R)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone hydrochloride
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 435.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Chemical Identifiers
Formula
C19H25Cl3N2OS
IUPAC Name
[(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3R)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone;hydrochloride
Canonical SMILES
C1CCN(C1)C[C@@H]2CSCCN2C(=O)[C@H]3CCC4=CC(=C(C=C34)Cl)Cl.Cl
InChI
InChI=1S/C19H24Cl2N2OS.ClH/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22;/h9-10,14-15H,1-8,11-12H2;1H/t14-,15+;/m1./s1
InChIKey
KSUNRZWFIKXTKO-LIOBNPLQSA-N
Cross-matching ID
PubChem CID
133035
CAS Number
157824-23-2
TTD ID
D0N7SG

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 Agonist [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 800005881)
2 Effects of R-84760, a selective kappa-opioid receptor agonist, on nociceptive reflex in isolated neonatal rat spinal cord. Eur J Pharmacol. 1998 Feb 19;343(2-3):171-7.