Details of the Drug

General Information of Drug (ID: DM5LEOR)

Drug Name
JNJ-28583867
Synonyms JNJ-28583867; CHEMBL257917
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): 0 Molecular Weight (mw) 412.6
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H32N2O2S
IUPAC Name
4-[3-[[(4S)-2-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]morpholine
Canonical SMILES
CN1C[C@H](C2=C(C1)C=C(C=C2)OCCCN3CCOCC3)C4=CC=C(C=C4)SC
InChI
InChI=1S/C24H32N2O2S/c1-25-17-20-16-21(28-13-3-10-26-11-14-27-15-12-26)6-9-23(20)24(18-25)19-4-7-22(29-2)8-5-19/h4-9,16,24H,3,10-15,17-18H2,1-2H3/t24-/m0/s1
InChIKey
XYYGFCDTBHAUSN-DEOSSOPVSA-N
Cross-matching ID
PubChem CID
44456154
TTD ID
D0A9QT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
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
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological activity of piperazine and diazepane amides that are histamine H3 antagonists and serotonin reuptake inhibitors. Bioorg Med Chem Lett. 2008 Jan 1;18(1):39-43.