Details of the Drug

General Information of Drug (ID: DMC7PTY)

• Drug Name: SCHEMBL17766424
• Synonyms: SCHEMBL17766424
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 481.5
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C24H25F2N7O2
  IUPAC Name: 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
  Canonical SMILES: CCOC1=CC(=C(C(=C1)F)CN2C=C(C(=N2)C3=NC=C(C(=N3)NC4=CC=NC=C4)OC)N(C)C)F
  InChI: InChI=1S/C24H25F2N7O2/c1-5-35-16-10-18(25)17(19(26)11-16)13-33-14-20(32(2)3)22(31-33)24-28-12-21(34-4)23(30-24)29-15-6-8-27-9-7-15/h6-12,14H,5,13H2,1-4H3,(H,27,28,29,30)
  InChIKey: TYXHNCNKIXBYQD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86580572
  TTD ID: D03RBY

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.