Natural Product: NPC15826

Natural Product ID:  NPC15826
Common Name:   Fomepizole
IUPAC Name:   4-methyl-1H-pyrazole
Synonyms:   4-Methylpyrazole; 4-MP; Antizol; Fomepizole
Molecular Formula:   C4H6N2
Standard InCHIKey:  RIKMMFOAQPJVMX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
Canonical SMILES:  Cc1c[nH]nc1
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
NPO3987 Syzygium aromaticum Species Myrtaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1347 Protein Family Alcohol dehydrogenase Equus caballus Ki = 141.25 nM 2939242
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 18887.6 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 37933 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16353.5 nM PubChem BioAssay data set
NPT1347 Protein Family Alcohol dehydrogenase Equus caballus Kd = 13 nM 219196

  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 NPC15826 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
0.6495 Remote Similarity NPC321915

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC15826 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
1.0 High Similarity NPD8581 Approved
0.6495 Remote Similarity NPD8863 Approved
0.6495 Remote Similarity NPD8860 Approved

Structure

External Identifiers

PubChem CID   3406
ChEMBL   CHEMBL1308
ZINC  

Physicochemical Properties

Molecular Weight:  82.05
ALogP:  0.2216
MLogP:  1.68
XLogP:  0.733
# Rotatable Bonds:  1
Polar Surface Area:  28.68
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  6

Download Data

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