Natural Product: NPC39250

Natural Product ID:  NPC39250
Common Name:   3-Amino-1-(2-Aminoimidazoyl)-Prop-1-Ene
IUPAC Name:   5-[(E)-3-aminoprop-1-enyl]-1H-imidazol-2-amine
Synonyms:  
Molecular Formula:   C6H10N4
Standard InCHIKey:  YFJXNGUQXKFQAO-OWOJBTEDSA-N
Standard InCHI:  InChI=1S/C6H10N4/c7-3-1-2-5-4-9-6(8)10-5/h1-2,4H,3,7H2,(H3,8,9,10)/b2-1+
Canonical SMILES:  NC/C=C/c1c[nH]c(=N)[nH]1
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
NPO27569 Archangelica officinalis Species Apiaceae Eukaryota UNPD*
NPO27707 Soja hispida Species Fabaceae Eukaryota UNPD*
NPO27773 Rhododendron ovatum Species Ericaceae Eukaryota UNPD*
NPO27648 Cereus aethiops Species Cactaceae Eukaryota UNPD*
NPO26895 Baccharis bigelovii Species Asteraceae Eukaryota UNPD*
NPO27262 Dryopteris inaequalis Species Dryopteridaceae Eukaryota UNPD*
NPO27725 Artemisia vestita Species Asteraceae Eukaryota UNPD*
NPO16500 Byssochlamys spectabilis Species Thermoascaceae Eukaryota UNPD*
NPO17223 Agelas oroides Species Agelasidae Eukaryota UNPD*
NPO20208 Rhinogobius brunneus Species Gobiidae Eukaryota UNPD*
NPO27012 Laurencia pannosa Species Rhodomelaceae Eukaryota UNPD*
NPO27191 Schistochila appendiculata Species Schistochilaceae Eukaryota UNPD*
NPO27740 Alcantara ekmaniana NA NA NA UNPD*
NPO7497 Guatteria blepharophylla Species Annonaceae Eukaryota UNPD*
NPO11140 Coprinopsis cinerea Species Psathyrellaceae Eukaryota UNPD*
NPO27323 Cestrum nocturnum Species Solanaceae Eukaryota UNPD*
NPO27072 Monochaetum vulcanicum Species Melastomataceae Eukaryota UNPD*
NPO27688 Aeonium goochiae Species Crassulaceae Eukaryota UNPD*
NPO22488 Leptosphaeria oraemaris Species Leptosphaeriaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1333 Individual Protein Enoyl-acyl-carrier protein reductase Plasmodium falciparum IC50 > 100 ug/ml 17765547
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 7.4 ug/ml 17765547
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 = 2.4 ug/ml 17765547
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 2.5 ug/ml 17765547
NPT633 Organism Leishmania donovani Leishmania donovani IC50 = 13.1 ug/ml 17765547
NPT839 Cell Line L6 Rattus norvegicus IC50 = 0.7 ug/ml 17765547

  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 NPC39250 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
0.6964 Remote Similarity NPC230087
0.6923 Remote Similarity NPC253366
0.6923 Remote Similarity NPC97568
0.6852 Remote Similarity NPC188989
0.6786 Remote Similarity NPC32934
0.6735 Remote Similarity NPC31657
0.6119 Remote Similarity NPC325268
0.6 Remote Similarity NPC153280
0.5893 Remote Similarity NPC223653
0.5882 Remote Similarity NPC163099
0.5833 Remote Similarity NPC93070

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC39250 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
0.5962 Remote Similarity NPD9059 Approved
0.5802 Remote Similarity NPD1353 Suspended
0.5797 Remote Similarity NPD303 Approved
0.5763 Remote Similarity NPD9285 Approved

Structure

External Identifiers

PubChem CID   10820593
ChEMBL   CHEMBL240306
ZINC  

Physicochemical Properties

Molecular Weight:  138.09
ALogP:  -1.24
MLogP:  1.68
XLogP:  0.841
# Rotatable Bonds:  3
Polar Surface Area:  73.93
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  10

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