Details of the Drug

General Information of Drug (ID: DMNMEPB)

Drug Name

2-Naphthalen-2-ylmethyl-4,5-dihydro-1H-imidazole

Synonyms

CHEMBL441948; 2-Naphthalen-2-ylmethyl-4,5-dihydro-1H-imidazole; DSSTox_RID_82756; DSSTox_CID_28423; DSSTox_GSID_48449; 2-(naphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole; CAS-835-31-4; SMR000054538; Lopac-N-5504; AC1LD21I; Lopac0_000828; CBDivE_007782; MLS000104605; SCHEMBL953099; cid_610682; DTXSID3048449; VIXRKFBKWOHVBR-UHFFFAOYSA-N; MolPort-001-896-776; HMS2287I17; ZINC2472262; CCG-2426; Tox21_113058; Tox21_113645; BDBM50057120; MCULE-4581148654; NCGC00015743-03; NCGC00015743-02; NCGC00015743-01; BAS 00364529; AB00076191-01

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)

210.27

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C14H14N2
IUPAC Name: 2-(naphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole
Canonical SMILES: C1CN=C(N1)CC2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C14H14N2/c1-2-4-13-9-11(5-6-12(13)3-1)10-14-15-7-8-16-14/h1-6,9H,7-8,10H2,(H,15,16)
InChIKey: VIXRKFBKWOHVBR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 610682
TTD ID: D04VNR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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References

1	Structure-activity studies for a novel series of N-(arylethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-N-methylamine s possessing dual 5-HT upt... J Med Chem. 1997 Mar 28;40(7):1049-62.