Natural Product: NPC261708

Natural Product ID:  NPC261708
Common Name:   2-(2-Methylpropyl)-1,3-Thiazole
IUPAC Name:   2-(2-methylpropyl)-1,3-thiazole
Synonyms:  
Molecular Formula:   C7H11NS
Standard InCHIKey:  CMPVUVUNJQERIT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
Canonical SMILES:  CC(Cc1nccs1)C
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
NPO19757 Sylvicapra grimmia Species Bovidae Eukaryota PMID[3245266]
NPO30262 Cephalophus natalensis Species Bovidae Eukaryota PMID[3245266]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 11220.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 49447.9 nM PubChem BioAssay data set

  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 NPC261708 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
0.8158 Intermediate Similarity NPC101174
0.7143 Intermediate Similarity NPC148983
0.6726 Remote Similarity NPC278902
0.6667 Remote Similarity NPC137705
0.6667 Remote Similarity NPC145047
0.6667 Remote Similarity NPC86490
0.6387 Remote Similarity NPC275393
0.5827 Remote Similarity NPC478253
0.5827 Remote Similarity NPC478254

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC261708 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
0.6484 Remote Similarity NPD8569 Clinical (unspecified phase)
0.5673 Remote Similarity NPD9104 Approved
0.5656 Remote Similarity NPD2225 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   62725
ChEMBL   CHEMBL1870000
ZINC  

Physicochemical Properties

Molecular Weight:  141.06
ALogP:  1.4191
MLogP:  2.01
XLogP:  2.655
# Rotatable Bonds:  4
Polar Surface Area:  41.13
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  9

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs