Details of the Drug

General Information of Drug (ID: DM3OB4T)

• Drug Name: SCHEMBL16322760
• Synonyms: SCHEMBL16322760
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 477.5
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C24H21F2N7O2
  IUPAC Name: 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]-5-methylpyrazole-4-carbonitrile
  Canonical SMILES: CCOC1=CC(=C(C(=C1)F)CN2C(=C(C(=N2)C3=NC=C(C(=N3)NC4=CC=NC=C4)OC)C#N)C)F
  InChI: InChI=1S/C24H21F2N7O2/c1-4-35-16-9-19(25)18(20(26)10-16)13-33-14(2)17(11-27)22(32-33)24-29-12-21(34-3)23(31-24)30-15-5-7-28-8-6-15/h5-10,12H,4,13H2,1-3H3,(H,28,29,30,31)
  InChIKey: VNVLBWOVSDGPGB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86580570
  TTD ID: D01EUT

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.