Natural Product: NPC57599

Natural Product ID:  NPC57599
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H25N3
Standard InCHIKey:  CEMGHQSRVMICPV-RSLMWUCJSA-N
Standard InCHI:  InChI=1S/C15H25N3/c1-3-5-9-8-10-6-7-12-13(10)14(11(9)4-2)18-15(16)17-12/h9-10,12-13H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10+,12+,13-/m1/s1
Canonical SMILES:  CCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H]2C(=C1CC)NC(=N)N3
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 = 2400 nM 20951582

  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 NPC57599 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
0.9359 High Similarity NPC471867
0.6742 Remote Similarity NPC471868
0.6705 Remote Similarity NPC12035
0.6437 Remote Similarity NPC259989
0.6437 Remote Similarity NPC174803
0.6296 Remote Similarity NPC325268
0.6264 Remote Similarity NPC152039
0.6264 Remote Similarity NPC329782
0.6264 Remote Similarity NPC118329
0.6196 Remote Similarity NPC472312
0.6173 Remote Similarity NPC472544
0.617 Remote Similarity NPC24733
0.6087 Remote Similarity NPC474122
0.6044 Remote Similarity NPC211322
0.5977 Remote Similarity NPC21773
0.5957 Remote Similarity NPC171639
0.5851 Remote Similarity NPC283277
0.5843 Remote Similarity NPC476904
0.5795 Remote Similarity NPC265789
0.5789 Remote Similarity NPC161344
0.5778 Remote Similarity NPC125828
0.5773 Remote Similarity NPC56107
0.5714 Remote Similarity NPC7214
0.5682 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 NPC57599 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
0.6 Remote Similarity NPD1426 Clinical (unspecified phase)
0.5814 Remote Similarity NPD350 Approved
0.5814 Remote Similarity NPD349 Phase 2
0.5814 Remote Similarity NPD351 Approved
0.5814 Remote Similarity NPD352 Phase 3
0.567 Remote Similarity NPD1353 Suspended
0.5618 Remote Similarity NPD5365 Phase 2

Structure

External Identifiers

PubChem CID   86302287
ChEMBL   CHEMBL3261945
ZINC  

Physicochemical Properties

Molecular Weight:  247.20
ALogP:  -1.257
MLogP:  2.78
XLogP:  4.072
# Rotatable Bonds:  5
Polar Surface Area:  47.91
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  18

Download Data

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