Details of the Drug

General Information of Drug (ID: DM43K1D)

Drug Name

PNU-248686A

Synonyms

3-(4'-Chlorobiphenyl-4-ylsulfonyl)-2(R)-hydroxy-2-(phenylsulfanylmethyl)propionic acid sodium salt

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

486

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C22H19ClNaO5S2
Canonical SMILES: C1=CC=C(C=C1)SC[C@@](CS(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)(C(=O)O)O.[Na]
InChI: InChI=1S/C22H19ClO5S2.Na/c23-18-10-6-16(7-11-18)17-8-12-20(13-9-17)30(27,28)15-22(26,21(24)25)14-29-19-4-2-1-3-5-19;/h1-13,26H,14-15H2,(H,24,25);/t22-;/m1./s1
InChIKey: YQPKCDPUTCALSX-VZYDHVRKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase (MMP)	TT1GHVO	NOUNIPROTAC	Modulator	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Determination of PNU-248686A, a novel matrix metalloproteinase inhibitor, in human plasma by liquid chromatography-tandem mass spectrometry, following protein precipitation in the 96-well plate format. J Chromatogr A. 2003 Feb 14;987(1-2):249-56.