Details of the Drug

General Information of Drug (ID: DMMX0N5)

Drug Name
Pyrrolo-pyrrolone derivative 5
Synonyms PMID26924192-Compound-38
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 546
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H28ClN5O4
IUPAC Name
ethyl 6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-1-carboxylate
Canonical SMILES
CCOC(=O)N1C2=C(C(=C1C3=CCOCC3)C)C(=O)N(C2C4=CC=C(C=C4)Cl)C5=CN6C(=NN=C6C(=C5)C)C
InChI
InChI=1S/C29H28ClN5O4/c1-5-39-29(37)35-24(20-10-12-38-13-11-20)17(3)23-26(35)25(19-6-8-21(30)9-7-19)34(28(23)36)22-14-16(2)27-32-31-18(4)33(27)15-22/h6-10,14-15,25H,5,11-13H2,1-4H3
InChIKey
XQCLLKJYKDIUDW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118095173
TTD ID
D0XR9Y

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.