Details of the Drug

General Information of Drug (ID: DME60LY)

Drug Name
PMID26924192-Compound-23
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 472.9
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H21ClN4O4S
IUPAC Name
[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl cyclopropanesulfonate
Canonical SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)OC)C(=N[C@H]2COS(=O)(=O)C4CC4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H21ClN4O4S/c1-13-25-26-22-19(12-31-32(28,29)17-8-9-17)24-21(14-3-5-15(23)6-4-14)18-11-16(30-2)7-10-20(18)27(13)22/h3-7,10-11,17,19H,8-9,12H2,1-2H3/t19-/m0/s1
InChIKey
BTVRKLXZFWPBGV-IBGZPJMESA-N
Cross-matching ID
PubChem CID
118437924
TTD ID
D00MXR

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.