Details of the Drug

General Information of Drug (ID: DM04C9V)

• Drug Name: PKF-241-466
• Synonyms: PKF-241-466; CHEMBL306090; BDBM50240611; N*4*-(2,2-Dimethyl-1-methylcarbamoyl-propyl)-N*1*-hydroxy-2-hydroxymethyl-3-p-tolyl-succinamide

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); 379.5
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C19H29N3O5
  IUPAC Name: (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methylphenyl)butanediamide
  Canonical SMILES: CC1=CC=C(C=C1)[C@H]([C@H](CO)C(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
  InChI: InChI=1S/C19H29N3O5/c1-11-6-8-12(9-7-11)14(13(10-23)16(24)22-27)17(25)21-15(18(26)20-5)19(2,3)4/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14+,15+/m0/s1
  InChIKey: KNCYWVRUUBOHGE-RRFJBIMHSA-N
• Cross-matching ID:
  PubChem CID: 9907830
  TTD ID: D02UYR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
TNF alpha converting enzyme (ADAM17)	TT6AZXG	ADA17_HUMAN	Inhibitor	[1]
Tumor necrosis factor (TNF)	TTF8CQI	TNFA_HUMAN	Inhibitor	[2]

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
Tumor necrosis factor (TNF)	DTT	TNF	8.51E-01	0.05	0.27

References

• [1] Current perspective of TACE inhibitors: a review. Bioorg Med Chem. 2009 Jan 15;17(2):444-59.
• [2] 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.