Details of the Drug

General Information of Drug (ID: DMFK7EL)

• Drug Name: Benzyl amine derivative 2
• Synonyms: PMID29171765-Compound-Figure2b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 514.5
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H26F4N6O
  IUPAC Name: N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
  Canonical SMILES: CC1=CN(N=C1)CC2=CC=C(C=C2)CN3C=C(C(=N3)C(F)(F)F)C(=O)NCC4=C(C(=C(C=C4)CN)F)C
  InChI: InChI=1S/C26H26F4N6O/c1-16-10-33-35(12-16)13-18-3-5-19(6-4-18)14-36-15-22(24(34-36)26(28,29)30)25(37)32-11-21-8-7-20(9-31)23(27)17(21)2/h3-8,10,12,15H,9,11,13-14,31H2,1-2H3,(H,32,37)
  InChIKey: PKZHZUNPMZRBCV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86290530
  TTD ID: D0JO6Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kallikrein-related peptidase (KLK)	TT5L2VC	NOUNIPROTAC	Inhibitor	[1]

References

• [1] Serine protease inhibitors to treat inflammation: a patent review (2011-2016).Expert Opin Ther Pat. 2018 Feb;28(2):93-110.