Details of the Drug

General Information of Drug (ID: DM53LGD)

• Drug Name: Pyrimido-indole derivative 3
• Synonyms: PMID26924192-Compound-82
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 451.5
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C26H21N5O3
  IUPAC Name: 4-(6-methoxy-2-methyl-4-quinolin-4-yloxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
  Canonical SMILES: CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)NC4=C3C(=NC(=N4)C)OC5=CC=NC6=CC=CC=C65)OC
  InChI: InChI=1S/C26H21N5O3/c1-13-23(14(2)34-31-13)18-11-20-17(12-22(18)32-4)24-25(30-20)28-15(3)29-26(24)33-21-9-10-27-19-8-6-5-7-16(19)21/h5-12H,1-4H3,(H,28,29,30)
  InChIKey: RYLREOMADHRZEY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118340734
  TTD ID: D0P5SF

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.