Details of the Drug

General Information of Drug (ID: DM4MZ29)

Drug Name
PMID26924192-Compound-21
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 540
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H22ClN7O4S
IUPAC Name
[(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-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(=N[C@H]2COS(=O)(=O)C)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H22ClN7O4S/c1-14-29-30-24-20(13-36-37(2,34)35)28-23(15-3-6-18(25)7-4-15)19-9-16(5-8-21(19)32(14)24)17-10-27-31(11-17)12-22(26)33/h3-11,20H,12-13H2,1-2H3,(H2,26,33)/t20-/m0/s1
InChIKey
ZZJJMUOPZJGNMG-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
118437931
TTD ID
D0XM8B

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.