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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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

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]

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Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.