Details of the Drug

General Information of Drug (ID: DMDG8FL)

Drug Name

2-Aminomethyl-5-(p-methoxyphenyl)tetrahydrofuran

Synonyms

CHEMBL451652; 2-Aminomethyl-5-(p-methoxyphenyl)tetrahydrofuran; SCHEMBL2689310

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)

207.27

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H17NO2
IUPAC Name: [5-(4-methoxyphenyl)oxolan-2-yl]methanamine
Canonical SMILES: COC1=CC=C(C=C1)C2CCC(O2)CN
InChI: InChI=1S/C12H17NO2/c1-14-10-4-2-9(3-5-10)12-7-6-11(8-13)15-12/h2-5,11-12H,6-8,13H2,1H3
InChIKey: SUAFTJAVJHXARK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

Molecular Expression Atlas (MEA)

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References

1	2,5-Disubstituted tetrahydrofurans as selective serotonin re-uptake inhibitors. Bioorg Med Chem. 2009 Mar 1;17(5):2047-68.