Details of the Drug

General Information of Drug (ID: DMHAOF1)

Drug Name
PMID26924192-Compound-20
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 497
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H21ClN6O3S
IUPAC Name
[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-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)C)C(=N[C@H]2COS(=O)(=O)C)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H21ClN6O3S/c1-14-27-28-23-20(13-33-34(3,31)32)26-22(15-4-7-18(24)8-5-15)19-10-16(6-9-21(19)30(14)23)17-11-25-29(2)12-17/h4-12,20H,13H2,1-3H3/t20-/m0/s1
InChIKey
YAFLYAXZAFQVAT-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
118437927
TTD ID
D07IYX

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.