Details of the Drug

General Information of Drug (ID: DML68KX)

Drug Name

(+/-)-3-((naphthalen-2-yloxy)methyl)pyrrolidine

Synonyms

CHEMBL451460; (+/-)-3-((naphthalen-2-yloxy)methyl)pyrrolidine; SCHEMBL2227832; BDBM50278523

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)

227.3

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H17NO
IUPAC Name: 3-(naphthalen-2-yloxymethyl)pyrrolidine
Canonical SMILES: C1CNCC1COC2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C15H17NO/c1-2-4-14-9-15(6-5-13(14)3-1)17-11-12-7-8-16-10-12/h1-6,9,12,16H,7-8,10-11H2
InChIKey: FXQBHPKGRGPIKE-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	Design and optimization of selective serotonin re-uptake inhibitors with high synthetic accessibility. Part 1. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2329-32.