Natural Product: NPC290188

Natural Product ID:  NPC290188
Common Name:   Diacetamide
IUPAC Name:   N-acetylacetamide
Synonyms:   N-Acetyl-Acetamide
Molecular Formula:   C4H7NO2
Standard InCHIKey:  ZSBDPRIWBYHIAF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)
Canonical SMILES:  CC(=NC(=O)C)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO32970 epichloë festucae Species NA NA PMID[11052720]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2820 Organism Cryphonectria parasitica Cryphonectria parasitica IZ = 3 mm PubChem BioAssay data set
NPT32 Organism Mus musculus Mus musculus Inhibition = 2 % 23819871
NPT32 Organism Mus musculus Mus musculus Inhibition = 18 % 23819871
NPT32 Organism Mus musculus Mus musculus Inhibition = 4 % 23819871
NPT2820 Organism Cryphonectria parasitica Cryphonectria parasitica IZ = 10 mm 16038534
NPT2820 Organism Cryphonectria parasitica Cryphonectria parasitica IZ = 7 mm 16038534
NPT2820 Organism Cryphonectria parasitica Cryphonectria parasitica IZ = 14 mm 17988094

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC290188 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.7308 Intermediate Similarity NPC318463
0.7188 Intermediate Similarity NPC260324
0.6667 Remote Similarity NPC319972
0.6486 Remote Similarity NPC33721
0.6296 Remote Similarity NPC85447
0.6053 Remote Similarity NPC327250
0.6 Remote Similarity NPC166294
0.5946 Remote Similarity NPC69179
0.5882 Remote Similarity NPC60250
0.5714 Remote Similarity NPC328698

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC290188 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6667 Remote Similarity NPD7369 Approved
0.6562 Remote Similarity NPD8613 Approved
0.6486 Remote Similarity NPD8576 Approved
0.6471 Remote Similarity NPD8572 Approved
0.6053 Remote Similarity NPD8968 Discontinued

Structure

External Identifiers

PubChem CID   12263
ChEMBL   CHEMBL18986
ZINC  

Physicochemical Properties

Molecular Weight:  101.05
ALogP:  -0.8315
MLogP:  1.57
XLogP:  0.238
# Rotatable Bonds:  4
Polar Surface Area:  49.66
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  7

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Similar NPs/Drugs