Details of the Drug

General Information of Drug (ID: DMKTFJ2)

Drug Name
Pyrazole and thiophene derivative 1
Synonyms PMID26924192-Compound-89
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 310.31
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H14N4O3
IUPAC Name
6-(2-oxopiperidin-1-yl)-1-phenylpyrazolo[4,3-e][1,3]oxazin-4-one
Canonical SMILES
C1CCN(C(=O)C1)C2=NC(=O)C3=C(O2)N(N=C3)C4=CC=CC=C4
InChI
InChI=1S/C16H14N4O3/c21-13-8-4-5-9-19(13)16-18-14(22)12-10-17-20(15(12)23-16)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKey
GHCGOVANSHYUTA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
92045047
TTD ID
D0SQ0F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain-containing protein 4 (BRD4) TTRA6BO BRD4_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
Bromodomain-containing protein 4 (BRD4) DTT BRD4 3.27E-01 0.02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.