Details of the Drug

General Information of Drug (ID: DMIKUN9)

Drug Name
Pyrazole and thiophene derivative 3
Synonyms PMID26924192-Compound-91
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 295.34
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H17N5O
IUPAC Name
1-phenyl-6-piperidin-1-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Canonical SMILES
C1CCN(CC1)C2=NC3=C(C=NN3C4=CC=CC=C4)C(=O)N2
InChI
InChI=1S/C16H17N5O/c22-15-13-11-17-21(12-7-3-1-4-8-12)14(13)18-16(19-15)20-9-5-2-6-10-20/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,18,19,22)
InChIKey
ULYRISNPZZRBFO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
136991243
TTD ID
D0J4QG

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.