Details of the Drug

General Information of Drug (ID: DM7B5HA)

Drug Name

GB-12819

Synonyms

GB-12819; CHEMBL433138; BDBM50116806; 4-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethyl}-1-(3-phenyl-propyl)-piperazin-1-ium

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

449.6

Logarithm of the Partition Coefficient (xlogp)

7.3

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C29H33F2NO
IUPAC Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperidine
Canonical SMILES: C1CN(CCC1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI: InChI=1S/C29H33F2NO/c30-27-13-9-25(10-14-27)29(26-11-15-28(31)16-12-26)33-22-21-32-19-17-24(18-20-32)8-4-7-23-5-2-1-3-6-23/h1-3,5-6,9-16,24,29H,4,7-8,17-22H2
InChIKey: VMIZSAUBUHOYHI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. J Med Chem. 2006 Apr 20;49(8):2417-30.
2	Synthesis and dopamine transporter binding affinities of 3alpha-benzyl-8-(diarylmethoxyethyl)-8-azabicyclo[3.2.1]octanes. Bioorg Med Chem Lett. 2002 Sep 2;12(17):2387-90.