Details of the Drug

General Information of Drug (ID: DMFXK03)

Drug Name	Aminocyclopentenone compound 3
Synonyms	PMID26924192-Compound-95
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	390.9
	Logarithm of the Partition Coefficient (xlogp)	3.3
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C19H19ClN2O3S IUPAC Name N-[4-chloro-3-[(2-methyl-3-oxocyclopenten-1-yl)amino]phenyl]-1-phenylmethanesulfonamide Canonical SMILES CC1=C(CCC1=O)NC2=C(C=CC(=C2)NS(=O)(=O)CC3=CC=CC=C3)Cl InChI InChI=1S/C19H19ClN2O3S/c1-13-17(9-10-19(13)23)21-18-11-15(7-8-16(18)20)22-26(24,25)12-14-5-3-2-4-6-14/h2-8,11,21-22H,9-10,12H2,1H3 InChIKey NCJRKRWVOHVDGS-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 117928427 TTD ID D0KF8C

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.