Details of the Drug

General Information of Drug (ID: DMJ4SBM)

Drug Name

N-acetylserotonin

Synonyms

N-Acetyl-5-hydroxytryptamine; 1210-83-9; N-ACETYL SEROTONIN; N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]acetamide; acetylserotonin; Normelatonin; O-Demethylmelatonin; 5-Hydroxy-N-acetyltryptamine; UNII-P4TO3C82WV; Acetyl-5-hydroxy-tryptamine; 5-Hydroxymelatonin; N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide; 3-(2-Acetamidoethyl)-5-hydroxyindole; P4TO3C82WV; CHEMBL33103; CHEBI:17697; MVAWJSIDNICKHF-UHFFFAOYSA-N; Acetamide, N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-; A-1300; Desmethylmelatonin; N-acetyl-serotonin; O-demethylmelatonin; N-acetyl-5-hydroxytryptamine; N-[2-(5-Hydroxy-1H-indol-3-yl)-ethyl]-acetamide

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)

218.25

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H14N2O2
IUPAC Name: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
Canonical SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
InChI: InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 903
ChEBI ID: CHEBI:17697
CAS Number: 1210-83-9
DrugBank ID: DB04275
TTD ID: D0F9ZW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melatonin receptor type 1A (MTNR1A)	TT0WAIE	MTR1A_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
UDP-glucuronosyltransferase 1-6	OTGTQ2C9	UD16_HUMAN	Biotransformations	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Melatonin receptor type 1A (MTNR1A)	DTT	MTNR1A	5.71E-01	-0.08	-0.54

Molecular Expression Atlas (MEA)

MEA Detail

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: 5451).
2	Synthesis of 2-amido-2,3-dihydro-1H-phenalene derivatives as new conformationally restricted ligands for melatonin receptors. J Med Chem. 1996 Aug 2;39(16):3089-95.
3	Inhibition of cytochrome P450 enzymes and uridine 5'-diphospho-glucuronosyltransferases by vicagrel in human liver microsomes: A prediction of potential drug-drug interactions. Chem Biol Interact. 2022 Jan 25;352:109775. doi: 10.1016/j.cbi.2021.109775. Epub 2021 Dec 12.