Details of the Drug

General Information of Drug (ID: DMWXNIJ)

Drug Name
PMID26924192-Compound-30
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 583.7
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C33H41N7O3
IUPAC Name
2-[2-ethoxy-4-[(3S)-3-[(1-methylpiperidin-4-yl)amino]pyrrolidine-1-carbonyl]anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
Canonical SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CC[C@@H](C2)NC3CCN(CC3)C)NC4=NC=C5C(=C4)N(C6=CC=CC=C6C(=O)N5C)C
InChI
InChI=1S/C33H41N7O3/c1-5-43-30-18-22(32(41)40-17-14-24(21-40)35-23-12-15-37(2)16-13-23)10-11-26(30)36-31-19-28-29(20-34-31)39(4)33(42)25-8-6-7-9-27(25)38(28)3/h6-11,18-20,23-24,35H,5,12-17,21H2,1-4H3,(H,34,36)/t24-/m0/s1
InChIKey
SXKDARBSSREUSH-DEOSSOPVSA-N
Cross-matching ID
PubChem CID
124182286
TTD ID
D0L7SK

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]
Extracellular signal-regulated kinase 5 (ERK5) TTU6FSC MK07_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.