Details of the Drug

General Information of Drug (ID: DMS3AXK)

Drug Name
EDMT
Synonyms
2-Ethyl-5-methoxy-N,N-dimethyltryptamine; EMDT; 2-ethyl-5-methoxy-N,N-dimethyltryptamine; CHEMBL267615; 2-(2-ethyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine; AC1OCFIZ; GTPL12; SCHEMBL2537573; BDBM34142; ZINC13805803; PDSP1_001417; PDSP2_001401; AKOS027422828; NCGC00387149-01; N,N-Dimethyl-2-ethyl-5-methoxy-1H-indole-3-ethanamine; [2-(2-ethyl-5-methoxy-1H-indol-3-yl)ethyl]dimethylamine,
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) 246.35
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H22N2O
IUPAC Name
2-(2-ethyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
Canonical SMILES
CCC1=C(C2=C(N1)C=CC(=C2)OC)CCN(C)C
InChI
InChI=1S/C15H22N2O/c1-5-14-12(8-9-17(2)3)13-10-11(18-4)6-7-15(13)16-14/h6-7,10,16H,5,8-9H2,1-4H3
InChIKey
ZEYRDXUWJDGTLD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6918513
ChEBI ID
CHEMBL267615
TTD ID
D0CK9K
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Agonist [2]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Agonist [2]
5-HT 1E receptor (HTR1E) TTCPG9S 5HT1E_HUMAN Agonist [2]
5-HT 5A receptor (HTR5A) TTRUFDT 5HT5A_HUMAN Agonist [2]
5-HT 6 receptor (HTR6) TTJS8PY 5HT6R_HUMAN Inhibitor [2]
5-HT 7 receptor (HTR7) TTO9X1H 5HT7R_HUMAN Agonist [2]
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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 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
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: 12).
2 2-Substituted tryptamines: agents with selectivity for 5-HT(6) serotonin receptors. J Med Chem. 2000 Mar 9;43(5):1011-8.