Details of the Drug

General Information of Drug (ID: DMX964E)

Drug Name
PMID26924192-Compound-22
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 568
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H26ClN7O4S
IUPAC Name
[(4R)-6-(4-chlorophenyl)-8-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-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)C4=CN(N=C4)CC(=O)N(C)C)C(=N[C@H]2COS(=O)(=O)C)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C26H26ClN7O4S/c1-16-30-31-26-22(15-38-39(4,36)37)29-25(17-5-8-20(27)9-6-17)21-11-18(7-10-23(21)34(16)26)19-12-28-33(13-19)14-24(35)32(2)3/h5-13,22H,14-15H2,1-4H3/t22-/m0/s1
InChIKey
FLSJIUPJVTYGIO-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
118437971
TTD ID
D0C9RQ

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.