Details of the Drug

General Information of Drug (ID: DMD4JHK)

Drug Name

Roche 28-2653

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

484.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C27H24N4O5
IUPAC Name: 3-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-phenylphenyl)piperidine-2,4,6-trione
Canonical SMILES: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3(C(=O)CC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H24N4O5/c32-24-18-25(33)28-26(34)27(24,21-8-6-20(7-9-21)19-4-2-1-3-5-19)30-16-14-29(15-17-30)22-10-12-23(13-11-22)31(35)36/h1-13H,14-18H2,(H,28,33,34)
InChIKey: VWJFDSFQMZGQHZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.