Details of the Drug

General Information of Drug (ID: DM2FYUM)

• Drug Name: PMID24900824C2-13-1
• Synonyms: GTPL8112; BDBM50011188

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 551.6
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C26H26FN7O4S
  IUPAC Name: 4-[[2-[1-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-(2-methylsulfonylethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide
  Canonical SMILES: CS(=O)(=O)CCOC1=CN=C(N=C1NC2=C(C=NC=C2)C(=O)N)C3=NN(C4=C3CCC4)CC5=CC=CC=C5F
  InChI: InChI=1S/C26H26FN7O4S/c1-39(36,37)12-11-38-22-14-30-26(32-25(22)31-20-9-10-29-13-18(20)24(28)35)23-17-6-4-8-21(17)34(33-23)15-16-5-2-3-7-19(16)27/h2-3,5,7,9-10,13-14H,4,6,8,11-12,15H2,1H3,(H2,28,35)(H,29,30,31,32)
  InChIKey: FFVPQWXBEUUBMF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 72203102
  TTD ID: D0F9DD

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] Novel cycloalkenepyrazoles as inhibitors of bub1 kinase. ACS Med Chem Lett. 2014 Feb 12;5(4):280-1.