Details of the Drug

General Information of Drug (ID: DMM2QOX)

Drug Name
(+/-)-TRANS-U-50488 METHANESULFONATE
Synonyms NCG-C00093883-01
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 465.4
Topological Polar Surface Area 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-[(1S,2S)-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-;/m0./s1
InChIKey
OJPHNZCUXUUVKU-APTPAJQOSA-N
Cross-matching ID
PubChem CID
9912313
TTD ID
D08QSN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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 mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Akuammine and dihydroakuammine, two indolomonoterpene alkaloids displaying affinity for opioid receptors. J Nat Prod. 1992 Mar;55(3):380-4.
2 Buprenorphine is a weak partial agonist that inhibits opioid receptor desensitization. J Neurosci. 2009 Jun 3;29(22):7341-8.
3 Antianalgesia: stereoselective action of dextro-morphine over levo-morphine on glia in the mouse spinal cord.J Pharmacol Exp Ther.2005 Sep;314(3):1101-8.
4 Clinical pipeline report, company report or official report of signaturerx.
5 2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.
6 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
7 Concentration-effect relationship of intravenous alfentanil and ketamine on peripheral neurosensory thresholds, allodynia and hyperalgesia of neuropathic pain. Pain. 2001 Mar;91(1-2):177-87.
8 2014 FDA drug approvals. Nat Rev Drug Discov. 2015 Feb;14(2):77-81.
9 Molecular characterization of eluxadoline as a potential ligand targeting mu-delta opioid receptor heteromers.Biochem Pharmacol.2014 Dec 1;92(3):448-56.
10 Drug design and synthesis of a novel kappa opioid receptor agonist with an oxabicyclo[2.2.2]octane skeleton and its pharmacology. Bioorg Med Chem Lett. 2010 Jan 1;20(1):121-4.
11 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. (Target id: 319).