Details of the Drug

General Information of Drug (ID: DMQIUOB)

Drug Name

(R)-N-isopropyl-N-(pyrrolidin-3-yl)-2-naphthamide

Synonyms

CHEMBL565639; (R)-N-isopropyl-N-(pyrrolidin-3-yl)-2-naphthamide

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)

282.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H22N2O
IUPAC Name: N-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]naphthalene-2-carboxamide
Canonical SMILES: CC(C)N([C@@H]1CCNC1)C(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C18H22N2O/c1-13(2)20(17-9-10-19-12-17)18(21)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,13,17,19H,9-10,12H2,1-2H3/t17-/m1/s1
InChIKey: ZQHFQDYTXXQENI-QGZVFWFLSA-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.