Natural Product: NPC314567

Natural Product ID:  NPC314567
Common Name:   Sodium Hydrogen-3-(N-Hydroxyacetamido)Propylphosphonate
IUPAC Name:   sodium;3-[acetyl(hydroxy)amino]propyl-hydroxyphosphinate
Synonyms:   FR900098
Molecular Formula:   C5H12NO5P.Na
Standard InCHIKey:  LCFXFDGYDKNWMD-UHFFFAOYSA-M
Standard InCHI:  InChI=1S/C5H12NO5P.Na/c1-5(7)6(8)3-2-4-12(9,10)11;/h8H,2-4H2,1H3,(H2,9,10,11);/q;+1/p-1
Canonical SMILES:  CC(=O)N(CCCP(=O)(O)[O-])O.[Na+]
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
NPO8775 Streptomyces rubellomurinus Species Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT19 Organism Escherichia coli Escherichia coli MIC = 12.5 ug/ml 22024034
NPT1466 Organism Escherichia coli K12 Escherichia coli K-12 MIC = 200 ug/ml 22024034
NPT1207 Organism Acinetobacter Acinetobacter MIC = 50 ug/ml 22024034
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC > 500 ug/ml 22024034
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 50 ug/ml 22024034
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 200 ug/ml 22024034
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC > 200 ug/ml 22024034
NPT1550 Organism Bacillus anthracis Bacillus anthracis MIC = 50 ug/ml 22024034
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC99 > 500 ug/ml 23914289
NPT2 Others Unspecified IC50 = 2390 nM 23914289
NPT2 Others Unspecified IC50 = 50 nM 10.1039/C2MD00298A
NPT2 Others Unspecified IC50 = 893 nM 25881827

  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 NPC314567 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
1.0 High Similarity NPC79954
0.8333 Intermediate Similarity NPC314838
0.5625 Remote Similarity NPC234196

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC314567 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
0.8333 Intermediate Similarity NPD8546 Phase 3
0.6 Remote Similarity NPD9684 Clinical (unspecified phase)
0.6 Remote Similarity NPD9682 Approved
0.6 Remote Similarity NPD9683 Approved
0.5918 Remote Similarity NPD9242 Discontinued

Structure

External Identifiers

PubChem CID   23665714
ChEMBL   CHEMBL1922604
ZINC  

Physicochemical Properties

Molecular Weight:  196.04
ALogP:  -3.3
MLogP:  1.24
XLogP:  -2.003
# Rotatable Bonds:  9
Polar Surface Area:  110.71
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  12

Download Data

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