Details of the Drug

General Information of Drug (ID: DMQARW2)

• Drug Name: SCHEMBL16365841
• Synonyms: SCHEMBL16365841
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 542.5
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C26H25F3N6O4
  IUPAC Name: ethyl 4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-fluoro-5-methylpyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxylate
  Canonical SMILES: CCOC1=CC(=C(C(=C1)F)CN2C(=C(C(=N2)C3=NC=C(C(=N3)NC4=C(C=NC=C4)C(=O)OCC)OC)F)C)F
  InChI: InChI=1S/C26H25F3N6O4/c1-5-38-15-9-18(27)17(19(28)10-15)13-35-14(3)22(29)23(34-35)25-31-12-21(37-4)24(33-25)32-20-7-8-30-11-16(20)26(36)39-6-2/h7-12H,5-6,13H2,1-4H3,(H,30,31,32,33)
  InChIKey: GCVMXSOKVYMCOA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86580571
  TTD ID: D0I3PZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
BUB1 mitotic checkpoint serine/threonine kinase (BUB1)	TT78309	BUB1_HUMAN	Inhibitor	[1]

References

• [1] Substituted benzylpyrazoles. US9765058.