Natural Product: NPC471868

Natural Product ID:  NPC471868
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C17H25N3
Standard InCHIKey:  AWFWPFGDVJWGBN-BDTQGIJQSA-N
Standard InCHI:  InChI=1S/C17H25N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h5-6,11-13H,3-4,7-10H2,1-2H3,(H2,18,19,20)/b6-5-/t11-,12+,13-/m1/s1
Canonical SMILES:  CCC/C=CC[C@@H]1[C@H](C)C[C@H]2c3c1nc(=N)[nH]c3CC2
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
NPO21865 Biemna laboutei Species Biemnidae Eukaryota PMID[24601655]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 20700 nM 22233864

  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 NPC471868 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
0.7303 Intermediate Similarity NPC471867
0.6786 Remote Similarity NPC472735
0.6742 Remote Similarity NPC57599
0.6316 Remote Similarity NPC24733
0.6207 Remote Similarity NPC472543
0.6196 Remote Similarity NPC211322
0.6173 Remote Similarity NPC472827
0.617 Remote Similarity NPC283277
0.6071 Remote Similarity NPC473959
0.5957 Remote Similarity NPC12035
0.5955 Remote Similarity NPC265789
0.5952 Remote Similarity NPC472544
0.5952 Remote Similarity NPC145715
0.593 Remote Similarity NPC37792
0.5918 Remote Similarity NPC166458
0.5918 Remote Similarity NPC56107
0.5909 Remote Similarity NPC472831
0.5904 Remote Similarity NPC311809
0.5895 Remote Similarity NPC152039
0.5895 Remote Similarity NPC329782
0.5895 Remote Similarity NPC474122
0.5895 Remote Similarity NPC118329
0.5833 Remote Similarity NPC219621
0.5833 Remote Similarity NPC472312
0.581 Remote Similarity NPC167419
0.5778 Remote Similarity NPC21773
0.5743 Remote Similarity NPC249312
0.5714 Remote Similarity NPC317778
0.5699 Remote Similarity NPC259989
0.5699 Remote Similarity NPC174803
0.567 Remote Similarity NPC224072
0.567 Remote Similarity NPC477583
0.5657 Remote Similarity NPC152684
0.5652 Remote Similarity NPC476904
0.5612 Remote Similarity NPC161344
0.5612 Remote Similarity NPC477584
0.5603 Remote Similarity NPC314141

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471868 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
0.6517 Remote Similarity NPD1426 Clinical (unspecified phase)
0.6481 Remote Similarity NPD2384 Clinical (unspecified phase)
0.6023 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6023 Remote Similarity NPD6939 Phase 2
0.5657 Remote Similarity NPD1353 Suspended
0.5604 Remote Similarity NPD5365 Phase 2

Structure

External Identifiers

PubChem CID   10730842
ChEMBL   CHEMBL3261948
ZINC  

Physicochemical Properties

Molecular Weight:  271.20
ALogP:  -0.0793
MLogP:  3
XLogP:  4.188
# Rotatable Bonds:  6
Polar Surface Area:  48.24
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  20

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs