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
Topological Polar Surface Area (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
PubChem CID
44316307
TTD ID
D0C4XQ

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

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14 Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
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16 Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
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19 New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
20 Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.