Details of the Drug

General Information of Drug (ID: DMU4MIC)

Drug Name

2-(Aminomethyl)-5-(1'-naphthethyl)tetrahydrofuran

Synonyms

CHEMBL511163; SCHEMBL4615998; BDBM50276460

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)

255.35

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H21NO
IUPAC Name: [5-(2-naphthalen-1-ylethyl)oxolan-2-yl]methanamine
Canonical SMILES: C1CC(OC1CCC2=CC=CC3=CC=CC=C32)CN
InChI: InChI=1S/C17H21NO/c18-12-16-11-10-15(19-16)9-8-14-6-3-5-13-4-1-2-7-17(13)14/h1-7,15-16H,8-12,18H2
InChIKey: QLXIMJBRAWACSR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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
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.