Details of the Drug

General Information of Drug (ID: DMFJBZI)

Drug Name
Pyrrolo-pyrrolone derivative 4
Synonyms PMID26924192-Compound-37
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 500.9
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H19ClF2N8O2
IUPAC Name
1-[6-(4-chlorophenyl)-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-4-oxo-6H-pyrrolo[3,4-b]pyrrol-3-yl]-3-methylurea
Canonical SMILES
CC1=CC(=NN2C1=NN=C2C(F)F)N3C(C4=C(C3=O)C(=CN4C)NC(=O)NC)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H19ClF2N8O2/c1-10-8-14(30-33-19(10)28-29-20(33)18(24)25)32-16(11-4-6-12(23)7-5-11)17-15(21(32)34)13(9-31(17)3)27-22(35)26-2/h4-9,16,18H,1-3H3,(H2,26,27,35)
InChIKey
RNLAJPMWXHNSOJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118095161
TTD ID
D0HO8V

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.