Details of the Drug

General Information of Drug (ID: DMOHERV)

• Drug Name: Benzimidazole derivative 12
• Synonyms: PMID28627961-Compound-11
• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL3660813
  TTD ID: D0ZT9I
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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 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

References

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