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
TTD ID
D09FVR

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.