Details of the Drug

General Information of Drug (ID: DMHW5FT)

Drug Name
2-(5-fluoro-1H-indol-3-yl)ethanamine
Synonyms
5-Fluorotryptamine; 576-16-9; 3-(2-Aminoethyl)-5-fluoro-1H-indole; 1H-Indole-3-ethanamine, 5-fluoro-; 2-(5-FLUORO-1H-INDOL-3-YL)ETHAN-1-AMINE; 2-(5-Fluoro-1H-indol-3-yl)ethylamine; CHEMBL275628; 2-(5-Fluoro-1H-indol-3-yl)-ethylamine; 2-(5-fluoroindol-3-yl)ethylamine; PubChem1926; PubChem13384; ChemDiv2_003993; AC1L4V8Y; AC1Q4NE7; Oprea1_696214; GTPL146; SCHEMBL387663; 5-fluorotryptamine, AldrichCPR; cid_197774; CTK5A7173; ZINC77278; BDBM30853; DTXSID20206229; ZKIORVIXEWIOGB-UHFFFAOYSA-N; 5-fluorotryptamine
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) 178.21
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H11FN2
IUPAC Name
2-(5-fluoro-1H-indol-3-yl)ethanamine
Canonical SMILES
C1=CC2=C(C=C1F)C(=CN2)CCN
InChI
InChI=1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
InChIKey
ZKIORVIXEWIOGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
164682
ChEBI ID
CHEMBL275628
CAS Number
576-16-9
TTD ID
D05DAG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1E receptor (HTR1E) TTCPG9S 5HT1E_HUMAN Agonist [2]
Long transient receptor potential channel 8 (TRPM8) TTXDKTO TRPM8_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Gene/Protein Processing [4]
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: 146).
2 Molecular cloning and pharmacological characterization of the guinea pig 5-HT1E receptor. Eur J Pharmacol. 2004 Jan 26;484(2-3):127-39.
3 5-benzyloxytryptamine as an antagonist of TRPM8. Bioorg Med Chem Lett. 2010 Dec 1;20(23):7076-9.
4 Cytochrome P450 inhibition potential of new psychoactive substances of the tryptamine class. Toxicol Lett. 2016 Jan 22;241:82-94.