Details of the Drug

General Information of Drug (ID: DMUAYZJ)

Drug Name

(S)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide

Synonyms

CHEMBL567932; (S)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide; SCHEMBL4634335

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)

296.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H24N2O
IUPAC Name: N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]naphthalene-2-carboxamide
Canonical SMILES: CC(C)CN([C@H]1CCNC1)C(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C19H24N2O/c1-14(2)13-21(18-9-10-20-12-18)19(22)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,14,18,20H,9-10,12-13H2,1-2H3/t18-/m0/s1
InChIKey: CEUJKSVEPJAVKD-SFHVURJKSA-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	Bioorg Med Chem Lett. 2009 Oct 15;19(20):5893-7. Epub 2009 Aug 21.Design and optimisation of selective serotonin re-uptake inhibitors with high synthetic accessibility: part 2.