General Information of Drug (ID: DM346EU)

Drug Name
PMID26924192-Compound-104
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.32
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H17NO3
IUPAC Name
N-[3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]phenyl]-N-methylprop-2-enamide
Canonical SMILES
CN(C1=CC(=CC(=C1)[C@@H](C2=CC=CC=C2)O)O)C(=O)C=C
InChI
InChI=1S/C17H17NO3/c1-3-16(20)18(2)14-9-13(10-15(19)11-14)17(21)12-7-5-4-6-8-12/h3-11,17,19,21H,1H2,2H3/t17-/m1/s1
InChIKey
ISTAOAGDLRWZMS-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
118548317
TTD ID
D03NWT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bromodomain testis-specific protein (BRDT) TT7CPI5 BRDT_HUMAN Inhibitor [1]
Bromodomain-containing protein 2 (BRD2) TTDP48B BRD2_HUMAN Inhibitor [1]
Bromodomain-containing protein 3 (BRD3) TTHE657 BRD3_HUMAN Inhibitor [1]
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
Bromodomain-containing protein 3 (BRD3) DTT BRD3 8.51E-01 -0.03 -0.13
Bromodomain-containing protein 2 (BRD2) DTT BRD2 6.53E-02 -0.05 -0.13
Bromodomain testis-specific protein (BRDT) DTT BRDT 2.39E-01 0.02 0.14
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.