Details of the Drug

General Information of Drug (ID: DMOHERV)

Drug Name
Benzimidazole derivative 12
Synonyms PMID28627961-Compound-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 689.5
Logarithm of the Partition Coefficient (xlogp) 7.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C31H35Cl2F5N6O2
IUPAC Name
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
Canonical SMILES
CC(C)(C)C(=O)NCC1=C(C(=C(C=C1)Cl)NC2=NC3=C(N2C)C=C(C(=C3)C(=O)NC4CC(C4)(F)F)N5CCC(CC5)C(F)(F)F)Cl
InChI
InChI=1S/C31H35Cl2F5N6O2/c1-29(2,3)27(46)39-15-16-5-6-20(32)25(24(16)33)42-28-41-21-11-19(26(45)40-18-13-30(34,35)14-18)22(12-23(21)43(28)4)44-9-7-17(8-10-44)31(36,37)38/h5-6,11-12,17-18H,7-10,13-15H2,1-4H3,(H,39,46)(H,40,45)(H,41,42)
InChIKey
WROFUPVHFCAUPE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57336796
TTD ID
D0ZT9I

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.