Details of the Drug

General Information of Drug (ID: DMH4TY1)

• Drug Name: Tricyclic isoxazoloquinazoline derivative 2
• Synonyms: PMID27646439-Compound-12
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 406.4
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C21H22N6O3
  IUPAC Name: 8-[4-(4-methylpiperazin-1-yl)phenoxy]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
  Canonical SMILES: CN1CCN(CC1)C2=CC=C(C=C2)OC3=NC=C4CCC5=C(ON=C5C4=N3)C(=O)N
  InChI: InChI=1S/C21H22N6O3/c1-26-8-10-27(11-9-26)14-3-5-15(6-4-14)29-21-23-12-13-2-7-16-18(17(13)24-21)25-30-19(16)20(22)28/h3-6,12H,2,7-11H2,1H3,(H2,22,28)
  InChIKey: CMFVPEXDTAEYSG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 66713957
  TTD ID: D06GGI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dual specificity protein kinase TTK (MPS1)	TTP7EGM	TTK_HUMAN	Inhibitor	[1]
PRKR-like endoplasmic reticulum kinase (PERK)	TT5OU0D	E2AK3_HUMAN	Inhibitor	[1]

References

• [1] Protein kinase R(PKR)-like endoplasmic reticulum kinase (PERK) inhibitors: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Jan;27(1):37-48.