Details of the Drug

General Information of Drug (ID: DMKGIQ1)

Drug Name

3-Amino-1-(2-amino-5-methoxy-phenyl)-propan-1-one

Synonyms

CHEMBL156974; 5-Methoxykynuramine

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)

194.23

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H14N2O2
IUPAC Name: 3-amino-1-(2-amino-5-methoxyphenyl)propan-1-one
Canonical SMILES: COC1=CC(=C(C=C1)N)C(=O)CCN
InChI: InChI=1S/C10H14N2O2/c1-14-7-2-3-9(12)8(6-7)10(13)4-5-11/h2-3,6H,4-5,11-12H2,1H3
InChIKey: DFZXDYZPSYJYBU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_HUMAN	Inhibitor	[1]
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]

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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
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

Molecular Expression Atlas (MEA)

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References

1	Synthesis and evaluation of phenyl- and benzoylpiperazines as potential serotonergic agents. J Med Chem. 1986 May;29(5):630-4.