Details of the Drug

General Information of Drug (ID: DM7Y2RL)

Drug Name
Oxazole derivative 1
Synonyms PMID26394986-Compound-8
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 508.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H29N2O6P
IUPAC Name
[4-[[4-(hexylcarbamoyl)-2-naphthalen-1-yl-1,3-oxazol-5-yl]methyl]phenyl] dihydrogen phosphate
Canonical SMILES
CCCCCCNC(=O)C1=C(OC(=N1)C2=CC=CC3=CC=CC=C32)CC4=CC=C(C=C4)OP(=O)(O)O
InChI
InChI=1S/C27H29N2O6P/c1-2-3-4-7-17-28-26(30)25-24(18-19-13-15-21(16-14-19)35-36(31,32)33)34-27(29-25)23-12-8-10-20-9-5-6-11-22(20)23/h5-6,8-16H,2-4,7,17-18H2,1H3,(H,28,30)(H2,31,32,33)
InChIKey
NUEVMWXZKGBDPT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24768190
TTD ID
D0EZ6V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Signal transducer and activator of transcription 1 (STAT1) TTN7R6K STAT1_HUMAN Inhibitor [1]
Signal transducer and activator of transcription 3 (STAT3) TTH8FZW STAT3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Signal transducer and activator of transcription 3 (STAT3) DTT STAT3 6.50E-03 -0.12 -0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A STAT inhibitor patent review: progress since 2011.Expert Opin Ther Pat. 2015;25(12):1397-421.