Details of the Drug

General Information of Drug (ID: DMY8QIG)

Drug Name
Piperidine carboxamide derivative 1
Synonyms PMID28627961-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 468.6
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H32N4O2
IUPAC Name
1-(5,6-dimethyl-1-naphthalen-2-ylbenzimidazol-2-yl)-N-(oxolan-3-yl)piperidine-4-carboxamide
Canonical SMILES
CC1=CC2=C(C=C1C)N(C(=N2)N3CCC(CC3)C(=O)NC4CCOC4)C5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C29H32N4O2/c1-19-15-26-27(16-20(19)2)33(25-8-7-21-5-3-4-6-23(21)17-25)29(31-26)32-12-9-22(10-13-32)28(34)30-24-11-14-35-18-24/h3-8,15-17,22,24H,9-14,18H2,1-2H3,(H,30,34)
InChIKey
CPCIYGHUPLRYBW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
50997187
TTD ID
D0V4FE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E synthase (PTGES) TTYLQ8V PTGES_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
Prostaglandin E synthase (PTGES) DTT PTGES 7.92E-02 -0.05 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Microsomal prostaglandin E2 synthase-1 inhibitors: a patent review.Expert Opin Ther Pat. 2017 Sep;27(9):1047-1059.