Details of the Drug

General Information of Drug (ID: DMKUT6A)

Drug Name

5-HEAT

Synonyms

5-hydroxyethoxy-N-acetyltryptamine

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

262.3

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H18N2O3
IUPAC Name: N-[2-[5-(2-hydroxyethoxy)-1H-indol-3-yl]ethyl]acetamide
Canonical SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OCCO
InChI: InChI=1S/C14H18N2O3/c1-10(18)15-5-4-11-9-16-14-3-2-12(8-13(11)14)19-7-6-17/h2-3,8-9,16-17H,4-7H2,1H3,(H,15,18)
InChIKey: CZPLTTWZQPLXMQ-UHFFFAOYSA-N

Cross-matching ID

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	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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

Molecular Expression Atlas (MEA)

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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: 1345).
2	A new melatonin receptor ligand with mt1-agonist and MT2-antagonist properties. J Pineal Res. 2000 Nov;29(4):234-40.