Details of the Drug

General Information of Drug (ID: DM32PJ5)

Drug Name

(S)-6-(pyrrolidin-3-ylmethoxy)-2-naphthonitrile

Synonyms

CHEMBL469551; (S)-6-(pyrrolidin-3-ylmethoxy)-2-naphthonitrile

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)

252.31

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H16N2O
IUPAC Name: 6-[[(3S)-pyrrolidin-3-yl]methoxy]naphthalene-2-carbonitrile
Canonical SMILES: C1CNC[C@H]1COC2=CC3=C(C=C2)C=C(C=C3)C#N
InChI: InChI=1S/C16H16N2O/c17-9-12-1-2-15-8-16(4-3-14(15)7-12)19-11-13-5-6-18-10-13/h1-4,7-8,13,18H,5-6,10-11H2/t13-/m0/s1
InChIKey: PYEILVKGQDUINV-ZDUSSCGKSA-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	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.