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
TTD ID
D0SB3H

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.