Details of the Drug

General Information of Drug (ID: DMVTD1F)

Drug Name

2-(2'-Aminoethyl)-5-benzyltetrahydrofuran

Synonyms

CHEMBL448912; SCHEMBL2691374; BDBM50276507

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)

205.3

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H19NO
IUPAC Name: 2-(5-benzyloxolan-2-yl)ethanamine
Canonical SMILES: C1CC(OC1CCN)CC2=CC=CC=C2
InChI: InChI=1S/C13H19NO/c14-9-8-12-6-7-13(15-12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10,14H2
InChIKey: FZRYLYZNENTFJM-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.