Details of the Drug

General Information of Drug (ID: DMHEQDT)

Drug Name
Benzimidazole derivative 16
Synonyms PMID28627961-Compound-8
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 473
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H30ClFN4O2
IUPAC Name
2-(6-chloro-2-fluoro-3-methylanilino)-N-(4,4-dimethylcyclohexyl)-6-methoxy-1-methylbenzimidazole-5-carboxamide
Canonical SMILES
CC1=C(C(=C(C=C1)Cl)NC2=NC3=C(N2C)C=C(C(=C3)C(=O)NC4CCC(CC4)(C)C)OC)F
InChI
InChI=1S/C25H30ClFN4O2/c1-14-6-7-17(26)22(21(14)27)30-24-29-18-12-16(20(33-5)13-19(18)31(24)4)23(32)28-15-8-10-25(2,3)11-9-15/h6-7,12-13,15H,8-11H2,1-5H3,(H,28,32)(H,29,30)
InChIKey
GHWPMCBIOYWZCT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
58562295
TTD ID
D0KY1Y

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.