Natural Product: NPC61558

Natural Product ID:  NPC61558
Common Name:   Cyanoacetamide
IUPAC Name:   2-cyanoacetamide
Synonyms:   Cyanoacetamide
Molecular Formula:   C3H4N2O
Standard InCHIKey:  DGJMPUGMZIKDRO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
Canonical SMILES:  OC(=N)CC#N
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
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Kd > 1000000 nM 23220642
NPT57 Individual Protein Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens Kd = 13489.63 nM 23220642
NPT57 Individual Protein Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens Kd = 13520 nM 23220642

  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 NPC61558 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
0.7 Intermediate Similarity NPC254685
0.6923 Remote Similarity NPC85447
0.6667 Remote Similarity NPC165568
0.6364 Remote Similarity NPC95174
0.5862 Remote Similarity NPC13890
0.5806 Remote Similarity NPC199978
0.5758 Remote Similarity NPC32955
0.5714 Remote Similarity NPC328698
0.5667 Remote Similarity NPC58351

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC61558 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
0.7 Intermediate Similarity NPD8622 Discontinued
0.6562 Remote Similarity NPD8794 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   7898
ChEMBL   CHEMBL2333142
ZINC  

Physicochemical Properties

Molecular Weight:  84.03
ALogP:  -0.0121
MLogP:  1.46
XLogP:  -0.362
# Rotatable Bonds:  2
Polar Surface Area:  67.87
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  6

Download Data

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Similar NPs/Drugs