Details of the Drug

General Information of Drug (ID: DMR4DJ1)

Drug Name

1-(2-(6-fluoronaphthalen-2-yl)ethyl)piperazine

Synonyms

CHEMBL465515; 1-(2-(6-fluoronaphthalen-2-yl)ethyl)piperazine

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)

258.329

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H19FN2
IUPAC Name: 1-[2-(6-fluoronaphthalen-2-yl)ethyl]piperazine
Canonical SMILES: C1CN(CCN1)CCC2=CC3=C(C=C2)C=C(C=C3)F
InChI: InChI=1S/C16H19FN2/c17-16-4-3-14-11-13(1-2-15(14)12-16)5-8-19-9-6-18-7-10-19/h1-4,11-12,18H,5-10H2
InChIKey: AVSJNVNTDDYDEP-UHFFFAOYSA-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]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.