Details of the Drug

General Information of Drug (ID: DMDC4HY)

• Drug Name: Ro 28-2653
• Synonyms: Ro 28-2653; Ro-28-2653; 261956-22-3; CHEMBL456911; SCHEMBL726759; SCHEMBL8471189; EX-A2614; BDBM50363130; ZINC33975062; Ro28-2653; KB-275261; 5-biphenyl-4-yl-5-[4-(4-nitro-phenyl)-piperazin-1-yl]-pyrimidine-2,4,6-trione

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 485.5
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C26H23N5O5
  IUPAC Name: 5-[4-(4-nitrophenyl)piperazin-1-yl]-5-(4-phenylphenyl)-1,3-diazinane-2,4,6-trione
  Canonical SMILES: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5
  InChI: InChI=1S/C26H23N5O5/c32-23-26(24(33)28-25(34)27-23,20-8-6-19(7-9-20)18-4-2-1-3-5-18)30-16-14-29(15-17-30)21-10-12-22(13-11-21)31(35)36/h1-13H,14-17H2,(H2,27,28,32,33,34)
  InChIKey: NJKTYSXXGARILV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9832179
  TTD ID: D0Z4LO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Matrix metalloproteinase-9 (MMP-9)	DTT	MMP9	1.12E-10	1.15	3.45

References

• [1] The new synthetic matrix metalloproteinase inhibitor (Roche 28-2653) reduces tumor growth and prolongs survival in a prostate cancer standard rat model. Oncogene. 2002 Mar 27;21(13):2089-96.