Details of the Drug

General Information of Drug (ID: DMKGWAH)

Drug Name
MESULERGINE
Synonyms
Mesulergine; Mesulerginum; Mesulergina; Mesulergine [INN]; Mesulerginum [INN-Latin]; UNII-SML95FK06I; Mesulergina [INN-Spanish]; 64795-35-3; N'-(1,6-Dimethylergolin-8alpha-yl)-N,N-dimethylsulfamide; SML95FK06I; CQ 32085; CHEMBL12314; C18H26N4O2S; CHEBI:73378; 3-(1,6-Dimethyl-8alpha-ergolinyl)-1,1-dimethylsulfamid; NCGC00163168-01; DSSTox_RID_81540; DSSTox_CID_26324; DSSTox_GSID_46324; CU-32085; N'-[(8alpha)-1,6-dimethylergolin-8-yl]-N,N-dimethylsulfuric diamide; CAS-64795-35-3; AC1L2AKM; Biomol-NT_000077; AC1Q6V4R; GTPL206
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 (mw) 362.5
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H26N4O2S
IUPAC Name
(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
Canonical SMILES
CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C
InChI
InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
InChIKey
JLVHTNZNKOSCNB-YSVLISHTSA-N
Cross-matching ID
PubChem CID
68848
ChEBI ID
CHEMBL73378
CAS Number
64795-35-3
TTD ID
D0K5NZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Inhibitor [2]
5-HT 3B receptor (HTR3B) TTR6K75 5HT3B_HUMAN Inhibitor [2]
5-HT 7 receptor (HTR7) TTO9X1H 5HT7R_HUMAN Inhibitor [3]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5-hydroxytryptamine receptor 2C (HTR2C) OT6H8DE0 5HT2C_HUMAN Protein Interaction/Cellular Processes [5]
5-hydroxytryptamine receptor 7 (HTR7) OT44DEWB 5HT7R_HUMAN Protein Interaction/Cellular Processes [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 206).
2 Novel and highly potent 5-HT3 receptor agonists based on a pyrroloquinoxaline structure. J Med Chem. 1997 Oct 24;40(22):3670-8.
3 Synthesis of new serotonin 5-HT7 receptor ligands. Determinants of 5-HT7/5-HT1A receptor selectivity. J Med Chem. 2009 Apr 23;52(8):2384-92.
4 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
5 Inverse agonist and neutral antagonist actions of antidepressants at recombinant and native 5-hydroxytryptamine2C receptors: differential modulatio... Mol Pharmacol. 2008 Mar;73(3):748-57.
6 Clozapine and other competitive antagonists reactivate risperidone-inactivated h5-HT7 receptors: radioligand binding and functional evidence for GPCR homodimer protomer interactions. Psychopharmacology (Berl). 2010 Dec;212(4):687-97. doi: 10.1007/s00213-010-2001-x. Epub 2010 Sep 9.