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
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]
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.