Details of the Drug

General Information of Drug (ID: DMR6XF4)

Drug Name
Benzothiazepine analog 10
Synonyms PMID26924192-Compound-100
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 430.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H27FN4O4
IUPAC Name
(2-fluoro-2-methylpropyl) (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
Canonical SMILES
C[C@H]1CN(C2=C(N1C(=O)C)C=CC(=C2)C3=CN(N=C3)C4COC4)C(=O)OCC(C)(C)F
InChI
InChI=1S/C22H27FN4O4/c1-14-9-25(21(29)31-13-22(3,4)23)20-7-16(5-6-19(20)27(14)15(2)28)17-8-24-26(10-17)18-11-30-12-18/h5-8,10,14,18H,9,11-13H2,1-4H3/t14-/m0/s1
InChIKey
HUMZKOSJUNGVKQ-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
118079255
TTD ID
D0Y7YC

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.