Details of the Drug

General Information of Drug (ID: DM0JSOZ)

Drug Name
PMID26924192-Compound-32
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 554.7
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C32H38N6O3
IUPAC Name
2-[2-ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
Canonical SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCCC3)NC4=NC=C5C(=C4)N(C6=CC=CC=C6C(=O)N5C)C
InChI
InChI=1S/C32H38N6O3/c1-4-41-29-19-22(31(39)38-17-13-23(14-18-38)37-15-7-8-16-37)11-12-25(29)34-30-20-27-28(21-33-30)36(3)32(40)24-9-5-6-10-26(24)35(27)2/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H,33,34)
InChIKey
CBWCJYFVVHOTAZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91864635
ChEBI ID
CHEMBL4757477
TTD ID
D0SB3H
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.