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]
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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
CAS Number: 576-16-9
TTD ID: D05DAG

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 1A2 (CYP1A2)	OTLLBX48	CP1A2_HUMAN	Gene/Protein Processing	[4]
Cytochrome P450 2B6 (CYP2B6)	OTOYO4S7	CP2B6_HUMAN	Gene/Protein Processing	[4]
Cytochrome P450 2C19 (CYP2C19)	OTFMJYYE	CP2CJ_HUMAN	Gene/Protein Processing	[4]
Cytochrome P450 2C8 (CYP2C8)	OTHCWT42	CP2C8_HUMAN	Gene/Protein Processing	[4]
Cytochrome P450 2C9 (CYP2C9)	OTGLBN29	CP2C9_HUMAN	Gene/Protein Processing	[4]
Cytochrome P450 2D6 (CYP2D6)	OTZJC802	CP2D6_HUMAN	Gene/Protein Processing	[4]
Cytochrome P450 2E1 (CYP2E1)	OTHQ17JG	CP2E1_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.