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]
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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]

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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 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.