Details of the Drug

General Information of Drug (ID: DMN4SE5)

• Drug Name: Pyrrolo-pyrrolone derivative 1
• Synonyms: PMID26924192-Compound-34
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 515
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C28H27ClN6O2
  IUPAC Name: 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one
  Canonical SMILES: CC1=CC(=CN2C1=NN=C2C)N3C(C4=C(C3=O)C(=CN4C5CN(C5)C(=O)C)C6CC6)C7=CC=C(C=C7)Cl
  InChI: InChI=1S/C28H27ClN6O2/c1-15-10-21(13-33-16(2)30-31-27(15)33)35-25(19-6-8-20(29)9-7-19)26-24(28(35)37)23(18-4-5-18)14-34(26)22-11-32(12-22)17(3)36/h6-10,13-14,18,22,25H,4-5,11-12H2,1-3H3
  InChIKey: CASINEGODQBEAL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122553486
  TTD ID: D0YM3G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain-containing protein 2 (BRD2)	TTDP48B	BRD2_HUMAN	Inhibitor	[1]
Bromodomain-containing protein 3 (BRD3)	TTHE657	BRD3_HUMAN	Inhibitor	[1]
Bromodomain-containing protein 4 (BRD4)	TTRA6BO	BRD4_HUMAN	Inhibitor	[1]

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
Bromodomain-containing protein 3 (BRD3)	DTT	BRD3	8.51E-01	-0.03	-0.13
Bromodomain-containing protein 2 (BRD2)	DTT	BRD2	6.53E-02	-0.05	-0.13

References

• [1] BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.