Details of the Drug

General Information of Drug (ID: DMOU84B)

• Drug Name: Benzyl amine derivative 1
• Synonyms: PMID29171765-Compound-Figure2a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 428.5
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C25H28N6O
  IUPAC Name: N-[[4-(aminomethyl)-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
  Canonical SMILES: CC1=C(C=CC(=C1)CN)CNC(=O)C2=CN(N=C2)CC3=CC=C(C=C3)CN4C=C(C=N4)C
  InChI: InChI=1S/C25H28N6O/c1-18-11-28-30(14-18)15-20-3-5-21(6-4-20)16-31-17-24(13-29-31)25(32)27-12-23-8-7-22(10-26)9-19(23)2/h3-9,11,13-14,17H,10,12,15-16,26H2,1-2H3,(H,27,32)
  InChIKey: KMRPNZXNLYKBNI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86290439
  ChEBI ID: CHEMBL5972870
  TTD ID: D02YUQ
• 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
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.