Details of the Drug

General Information of Drug (ID: DMJ3AZ4)

Drug Name
Benzimidazole derivative 15
Synonyms PMID28627961-Compound-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 663.6
Logarithm of the Partition Coefficient (xlogp) 7.5
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C30H33F8N5O3
IUPAC Name
6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
Canonical SMILES
CC(C)(C)C(=O)NCC1=CC(=C(C=C1)C(F)(F)F)NC2=NC3=C(N2)C=C(C(=C3)OCC(F)F)C(=O)NC4CCC(CC4)C(F)(F)F
InChI
InChI=1S/C30H33F8N5O3/c1-28(2,3)26(45)39-13-15-4-9-19(30(36,37)38)20(10-15)41-27-42-21-11-18(23(12-22(21)43-27)46-14-24(31)32)25(44)40-17-7-5-16(6-8-17)29(33,34)35/h4,9-12,16-17,24H,5-8,13-14H2,1-3H3,(H,39,45)(H,40,44)(H2,41,42,43)
InChIKey
QUJFMVVWDBGGPL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46909123
TTD ID
D0HH5B

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.