Details of the Drug

General Information of Drug (ID: DMEL7XA)

Drug Name
PMID26924192-Compound-25
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 460.9
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H21ClN4O4S
IUPAC Name
[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl ethanesulfonate
Canonical SMILES
CCS(=O)(=O)OC[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C21H21ClN4O4S/c1-4-31(27,28)30-12-18-21-25-24-13(2)26(21)19-10-9-16(29-3)11-17(19)20(23-18)14-5-7-15(22)8-6-14/h5-11,18H,4,12H2,1-3H3/t18-/m0/s1
InChIKey
YVHHEUZAFNGTKI-SFHVURJKSA-N
Cross-matching ID
PubChem CID
118437925
TTD ID
D0FN6F

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.