Details of the Drug

General Information of Drug (ID: DMC95N7)

Drug Name
PMID29334795-Compound-67
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 504.7
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H40N4O3
IUPAC Name
8-[4-[[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]methyl]piperazin-1-yl]-2,4-dimethyl-1,4-benzoxazin-3-one
Canonical SMILES
CC1C(=O)N(C2=C(O1)C(=CC=C2)N3CCN(CC3)CC4=CC=C(C=C4)OC5CCN(CC5)C6CCC6)C
InChI
InChI=1S/C30H40N4O3/c1-22-30(35)31(2)27-7-4-8-28(29(27)36-22)34-19-17-32(18-20-34)21-23-9-11-25(12-10-23)37-26-13-15-33(16-14-26)24-5-3-6-24/h4,7-12,22,24,26H,3,5-6,13-21H2,1-2H3
InChIKey
FPIGKLIJDSBXLG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118064808
TTD ID
D05KKZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Ligand [1]
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 9.39E-01 -0.01 -0.05
Dopamine D2 receptor (D2R) DTT DRD2 9.91E-01 -0.02 -0.28
Histamine H3 receptor (H3R) DTT HRH3 2.63E-01 0.06 0.23
Histamine H3 receptor (H3R) DTT HRH3 6.11E-01 -0.08 -0.69
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Progress in the development of histamine H3 receptor antagonists/inverse agonists: a patent review (2013-2017).Expert Opin Ther Pat. 2018 Mar;28(3):175-196.