Details of the Drug

General Information of Drug (ID: DMAFPHB)

Drug Name
TRYPTAMINE
Synonyms
tryptamine; 61-54-1; 2-(1H-Indol-3-yl)ethanamine; 3-(2-aminoethyl)indole; 1H-Indole-3-ethanamine; 2-(3-Indolyl)ethylamine; Indol-3-ethylamine; Indole, 3-(2-aminoethyl)-; 2-(Indol-3-yl)ethylamine; 2-(1H-Indol-3-Yl)Ethan-1-Amine; 3-Indoleethylamine; Tryptamin; 2-(1H-indol-3-yl)ethylamine; 2-Indol-3-ylethylamine; 2-(1H-INDOL-3-YL)-ETHYLAMINE; UNII-422ZU9N5TV; (Amino-2 ethyl)-3 indole; (Amino-2 ethyl)-3 indole [French]; Tryptamine, 98%; BRN 0125513; EINECS 200-510-5; CHEMBL6640; 422ZU9N5TV; CHEBI:16765; APJYDQYYACXCRM-UHFFFAOYSA-N
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 160.22
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C10H12N2
IUPAC Name
2-(1H-indol-3-yl)ethanamine
Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCN
InChI
InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
InChIKey
APJYDQYYACXCRM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1150
ChEBI ID
CHEMBL6640
CAS Number
61-54-1
UNII
422ZU9N5TV
DrugBank ID
DB08653
TTD ID
D08CJK
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [2]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5-hydroxytryptamine receptor 2A (HTR2A) OTWXJX0M 5HT2A_HUMAN Drug Response [3]
Nuclear receptor subfamily 1 group I member 2 (NR1I2) OTC5U0N5 NR1I2_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2A receptor (HTR2A) DTT HTR2A 4.32E-01 0.15 0.13
Monoamine oxidase type B (MAO-B) DTT MAOB 3.49E-01 -0.02 -0.19
Monoamine oxidase type A (MAO-A) DTT MAOA 4.12E-01 -0.02 -0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Central serotonin receptors as targets for drug research. J Med Chem. 1987 Jan;30(1):1-12.
2 Binding of beta-carbolines at imidazoline I2 receptors: a structure-affinity investigation. Bioorg Med Chem Lett. 2004 Feb 23;14(4):999-1002.
3 Pharmacologic analysis of non-synonymous coding h5-HT2A SNPs reveals alterations in atypical antipsychotic and agonist efficacies. Pharmacogenomics J. 2006 Jan-Feb;6(1):42-51. doi: 10.1038/sj.tpj.6500342.
4 Indole microbial intestinal metabolites expand the repertoire of ligands and agonists of the human pregnane X receptor. Toxicol Lett. 2020 Nov 1;334:87-93. doi: 10.1016/j.toxlet.2020.09.015. Epub 2020 Sep 28.