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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 406.4
Topological Polar Surface Area (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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 National Cancer Institute Drug Dictionary (drug id 761238).
4 Functional characterization of CFI-402257, a potent and selective Mps1/TTK kinase inhibitor, for the treatment of cancer. Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):3127-3132.
5 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
6 Discovery of highly potent, selective, and brain-penetrant aminopyrazole leucine-rich repeat kinase 2 (LRRK2) small molecule inhibitors. J Med Chem. 2014 Feb 13;57(3):921-36.