Details of the Drug

General Information of Drug (ID: DMMHSYA)

Drug Name
[3H]GR65630
Synonyms [3H]-GR65630
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) 267.33
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H17N3O
IUPAC Name
3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
Canonical SMILES
CC1=C(N=CN1)CCC(=O)C2=CN(C3=CC=CC=C32)C
InChI
InChI=1S/C16H17N3O/c1-11-14(18-10-17-11)7-8-16(20)13-9-19(2)15-6-4-3-5-12(13)15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
InChIKey
QZNZJWLUNDXZQA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311136
ChEBI ID
CHEBI:87784
TTD ID
D0T3QZ

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 Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5-hydroxytryptamine receptor 3A (HTR3A) OTAIV1AK 5HT3A_HUMAN Protein Interaction/Cellular Processes [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 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
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: 2303).
2 Evaluation of the pharmacological profile of ramosetron, a novel therapeutic agent for irritable bowel syndrome. J Pharmacol Sci. 2007 Jul;104(3):263-73.
3 Interactions of metoclopramide and ergotamine with human 5-HT(3A) receptors and human 5-HT reuptake carriers. Br J Pharmacol. 2005 Oct;146(4):543-52. doi: 10.1038/sj.bjp.0706351.