Details of the Drug

General Information of Drug (ID: DM3REN5)

• Drug Name: Pyrimido-indole derivative 2
• Synonyms: PMID26924192-Compound-81
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 471.6
  Logarithm of the Partition Coefficient (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C26H29N7O2
  IUPAC Name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
  Canonical SMILES: CCN1C(=C2CCCCC2=N1)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C
  InChI: InChI=1S/C26H29N7O2/c1-6-33-26(16-9-7-8-10-19(16)31-33)30-25-23-17-12-21(34-5)18(22-13(2)32-35-14(22)3)11-20(17)29-24(23)27-15(4)28-25/h11-12H,6-10H2,1-5H3,(H2,27,28,29,30)
  InChIKey: PKOGGTPBCXRZNX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 91864675
  TTD ID: D0KG1T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain and extraterminal domain protein (BET)	TTE4BSY	NOUNIPROTAC	Inhibitor	[1]

References

• [1] BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.