Details of the Drug

General Information of Drug (ID: DM8VYMA)

Drug Name	Pyrrolo-pyrrolone derivative 2
Synonyms	PMID26924192-Compound-35
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	448.9
	Logarithm of the Partition Coefficient (xlogp)	2.4
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C23H21ClN6O2 IUPAC Name 6-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-N,1-dimethyl-4-oxo-6H-pyrrolo[3,4-b]pyrrole-3-carboxamide Canonical SMILES CC1=CC(=CC2=C1N=NN2C)N3C(C4=C(C3=O)C(=CN4C)C(=O)NC)C5=CC=C(C=C5)Cl InChI InChI=1S/C23H21ClN6O2/c1-12-9-15(10-17-19(12)26-27-29(17)4)30-20(13-5-7-14(24)8-6-13)21-18(23(30)32)16(11-28(21)3)22(31)25-2/h5-11,20H,1-4H3,(H,25,31) InChIKey VQZKOWOEYPJMPU-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 118095207 TTD ID D0PE1R

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]

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Molecular Interaction Atlas (MIA)

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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)

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References

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