Natural Product: NPC472735

Natural Product ID:  NPC472735
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H27N3
Standard InCHIKey:  OWEHMVZHDWOFAG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C16H27N3/c1-2-3-4-5-6-7-8-10-14-13-15-11-9-12-19(15)16(17)18-14/h13,17H,2-12H2,1H3
Canonical SMILES:  CCCCCCCCCc1cc2CCCn2c(=N)n1
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
NPO8412 Monanchora arbuscula Species Crambeidae Eukaryota PMID[25924111]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi Ratio IC50 = 54 20421396
NPT1021 Organism Leishmania infantum Leishmania infantum IC50 = 2000 nM 12828478
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 8000 nM 20450170
NPT2679 Cell Line LLC-MK2 Macaca mulatta IC50 = 26000 nM 19637889

  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 NPC472735 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
0.6786 Remote Similarity NPC471868
0.6105 Remote Similarity NPC469424
0.598 Remote Similarity NPC467022
0.5854 Remote Similarity NPC93070
0.5775 Remote Similarity NPC153280
0.5714 Remote Similarity NPC471867
0.5663 Remote Similarity NPC472543

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472735 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
0.6386 Remote Similarity NPD1426 Clinical (unspecified phase)
0.6173 Remote Similarity NPD1144 Phase 2
0.6081 Remote Similarity NPD8042 Phase 2
0.6081 Remote Similarity NPD8043 Phase 2
0.5897 Remote Similarity NPD1097 Approved
0.5897 Remote Similarity NPD1098 Approved
0.5714 Remote Similarity NPD9642 Approved
0.5682 Remote Similarity NPD543 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581919
ZINC  

Physicochemical Properties

Molecular Weight:  261.22
ALogP:  -2.7464
MLogP:  2.89
XLogP:  5.17
# Rotatable Bonds:  9
Polar Surface Area:  39.45
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  19

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Similar NPs/Drugs