Details of the Drug

General Information of Drug (ID: DM8K6VF)

Drug Name
[3H]mesulergine
Synonyms [3H]mesulergine; AC1L1HDA; GTPL232; SCHEMBL11890532
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 361.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H27N3O2S
IUPAC Name
1-(4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)-N,N-dimethylmethanesulfonamide
Canonical SMILES
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CS(=O)(=O)N(C)C
InChI
InChI=1S/C19H27N3O2S/c1-20(2)25(23,24)12-13-8-16-15-6-5-7-17-19(15)14(11-22(17)4)9-18(16)21(3)10-13/h5-7,11,13,16,18H,8-10,12H2,1-4H3
InChIKey
WYCMFCPHWDZHMR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4081
TTD ID
D0U8OK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2B receptor (HTR2B) TT0K1SC 5HT2B_HUMAN Antagonist [2]
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Antagonist [3]
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
5-HT 2C receptor (HTR2C) DTT HTR2C 8.66E-01 -0.13 -0.12
5-HT 2B receptor (HTR2B) DTT HTR2B 2.08E-01 -0.05 -0.23
Molecular Expression Atlas (MEA) 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: 232).
2 Pharmacological characterisation of the agonist radioligand binding site of 5-HT(2A), 5-HT(2B) and 5-HT(2C) receptors. Naunyn Schmiedebergs Arch Pharmacol. 2004 Aug;370(2):114-23.
3 High-affinity agonist binding correlates with efficacy (intrinsic activity) at the human serotonin 5-HT2A and 5-HT2C receptors: evidence favoring the ternary complex and two-state models of agonist action. J Neurochem. 1999 May;72(5):2127-34.