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]
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
PubChem CID
134128286
TTD ID
D05QAA

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]
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.