Details of the Drug

General Information of Drug (ID: DMHGPU1)

Drug Name
Pyrrolo-pyrrolone derivative 3
Synonyms PMID26924192-Compound-36
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 516
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H26ClN7O2
IUPAC Name
1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one
Canonical SMILES
CC1=CC(=NC2=C1N=NN2C)N3C(C4=C(C3=O)C(=CN4C5CN(C5)C(=O)C)C6CC6)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C27H26ClN7O2/c1-14-10-21(29-26-23(14)30-31-32(26)3)35-24(17-6-8-18(28)9-7-17)25-22(27(35)37)20(16-4-5-16)13-34(25)19-11-33(12-19)15(2)36/h6-10,13,16,19,24H,4-5,11-12H2,1-3H3
InChIKey
NBJPFMDWXKYTQF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122553422
ChEBI ID
CHEMBL4075918
TTD ID
D09FVR
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]
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.