Details of the Drug

General Information of Drug (ID: DMYW1VP)

Drug Name

U50,488H

Synonyms

U50488; U-50488; U 50488; U50,488; U-50488H; U50488H; U-50,488; U 50,488; CHEMBL441765; CHEBI:73358; 67198-13-4; trans-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide; 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide; 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide; Benzeneacetamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans-; NIH 10533; Lopac-U-110; Lopac-U-111; AC1MI0XE; 83913-05-7; C11796

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

465.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C20H30Cl2N2O4S
IUPAC Name: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;methanesulfonic acid
Canonical SMILES: CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.CS(=O)(=O)O
InChI: InChI=1S/C19H26Cl2N2O.CH4O3S/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;1-5(2,3)4/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H3,(H,2,3,4)/t17-,18-;/m1./s1
InChIKey: OJPHNZCUXUUVKU-JAXOOIEVSA-N

Cross-matching ID

PubChem CID: 135349
CAS Number: 83913-06-8
TTD ID: D0J1PJ

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

Discovery agent

ICD Disease Classification

N.A.

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	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: 1652).
2	The selective kappa-opioid receptor agonist U50,488H attenuates voluntary ethanol intake in the rat. Behav Brain Res. 2001 May;120(2):137-46.