Details of the Drug

General Information of Drug (ID: DMDN5Q4)

Drug Name
PMID26924192-Compound-24
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 446.9
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H19ClN4O4S
IUPAC Name
[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
Canonical SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=N[C@H]2COS(=O)(=O)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H19ClN4O4S/c1-12-23-24-20-17(11-29-30(3,26)27)22-19(13-4-6-14(21)7-5-13)16-10-15(28-2)8-9-18(16)25(12)20/h4-10,17H,11H2,1-3H3/t17-/m0/s1
InChIKey
LELNYTXQJUOJKQ-KRWDZBQOSA-N
Cross-matching ID
PubChem CID
91971319
TTD ID
D08BCK

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.