Details of the Drug

General Information of Drug (ID: DM9NWXM)

Drug Name
PMID26924192-Compound-33
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 597.7
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H43N7O3
IUPAC Name
2-[2-ethoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidine-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)N3CCCN(CC3)C)NC4=NC=C5C(=C4)N(C6=CC=CC=C6C(=O)N5C)C
InChI
InChI=1S/C34H43N7O3/c1-5-44-31-21-24(33(42)41-17-13-25(14-18-41)40-16-8-15-37(2)19-20-40)11-12-27(31)36-32-22-29-30(23-35-32)39(4)34(43)26-9-6-7-10-28(26)38(29)3/h6-7,9-12,21-23,25H,5,8,13-20H2,1-4H3,(H,35,36)
InChIKey
YZJHEYIGGRFZOH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
124182231
TTD ID
D0VB3P

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.