Details of the Drug

General Information of Drug (ID: DMNDLAS)

Drug Name
PKF-242-484
Synonyms TNF-484
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 395.4
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H29N3O6
IUPAC Name
(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide
Canonical SMILES
CC(C)(C)[C@@H](C(=O)NC)NC(=O)[C@H](C1=CC=C(C=C1)OC)[C@H](CO)C(=O)NO
InChI
InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
InChIKey
IOLRUMINDIUCLJ-RRFJBIMHSA-N
Cross-matching ID
PubChem CID
9886977
ChEBI ID
CHEMBL72511
CAS Number
205807-59-6
TTD ID
D0H2PA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [1]
Matrix metalloproteinase-13 (MMP-13) TTHY57M MMP13_HUMAN Inhibitor [1]
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [1]
TNF alpha converting enzyme (ADAM17) TT6AZXG ADA17_HUMAN Inhibitor [2]
Tumor necrosis factor (TNF) TTF8CQI TNFA_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A cassette-dosing approach for improvement of oral bioavailability of dual TACE/MMP inhibitors. Bioorg Med Chem Lett. 2006 May 15;16(10):2632-6.
2 Current perspective of TACE inhibitors: a review. Bioorg Med Chem. 2009 Jan 15;17(2):444-59.
3 Beta-aryl-succinic acid hydroxamates as dual inhibitors of matrix metalloproteinases and tumor necrosis factor alpha converting enzyme. J Med Chem. 2002 May 23;45(11):2289-93.