Natural Product: NPC25237

Natural Product ID:  NPC25237
Common Name:   (S)-3-Methylpiperazine-2,5-Dione
IUPAC Name:   (3S)-3-methylpiperazine-2,5-dione
Synonyms:  
Molecular Formula:   C5H8N2O2
Standard InCHIKey:  ICCHEGCKVBMSTF-VKHMYHEASA-N
Standard InCHI:  InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1
Canonical SMILES:  OC1=N[C@H](C(=NC1)O)C
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
NPO10538 Aspergillus fumigatus Species Aspergillaceae Eukaryota stem bark of Melia azedarach PMID[22409377]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT176 Organism Artemia salina Artemia salina LC50 > 100 ug/ml PubChem BioAssay data set

  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 NPC25237 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
0.7727 Intermediate Similarity NPC180402
0.7727 Intermediate Similarity NPC87359
0.7083 Intermediate Similarity NPC137327
0.7 Intermediate Similarity NPC150560
0.6889 Remote Similarity NPC297220
0.6667 Remote Similarity NPC327250
0.6458 Remote Similarity NPC80350
0.641 Remote Similarity NPC328698
0.617 Remote Similarity NPC248970
0.617 Remote Similarity NPC306238
0.6122 Remote Similarity NPC328378
0.6 Remote Similarity NPC327239
0.6 Remote Similarity NPC319175
0.6 Remote Similarity NPC260324
0.6 Remote Similarity NPC145895
0.5962 Remote Similarity NPC321118
0.5962 Remote Similarity NPC316889
0.5918 Remote Similarity NPC227850
0.5882 Remote Similarity NPC318463
0.5849 Remote Similarity NPC322573
0.5814 Remote Similarity NPC69179
0.5789 Remote Similarity NPC254685
0.5769 Remote Similarity NPC329495
0.5741 Remote Similarity NPC38463
0.5714 Remote Similarity NPC319709
0.5714 Remote Similarity NPC289484
0.569 Remote Similarity NPC243964
0.5686 Remote Similarity NPC224624
0.5682 Remote Similarity NPC111686
0.5667 Remote Similarity NPC84182
0.5667 Remote Similarity NPC128005
0.5652 Remote Similarity NPC241279
0.5652 Remote Similarity NPC105488
0.56 Remote Similarity NPC153370

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC25237 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
0.7727 Intermediate Similarity NPD362 Phase 1
0.7222 Intermediate Similarity NPD8613 Approved
0.7105 Intermediate Similarity NPD8572 Approved
0.617 Remote Similarity NPD8870 Approved
0.6087 Remote Similarity NPD9400 Approved
0.6087 Remote Similarity NPD8869 Approved
0.6087 Remote Similarity NPD9399 Approved
0.6042 Remote Similarity NPD379 Clinical (unspecified phase)
0.6 Remote Similarity NPD329 Discontinued
0.5926 Remote Similarity NPD583 Approved
0.5926 Remote Similarity NPD843 Clinical (unspecified phase)
0.5926 Remote Similarity NPD581 Approved
0.5926 Remote Similarity NPD584 Approved
0.5918 Remote Similarity NPD9213 Approved
0.5918 Remote Similarity NPD9214 Phase 3
0.5849 Remote Similarity NPD1830 Clinical (unspecified phase)
0.5833 Remote Similarity NPD1152 Phase 2
0.5789 Remote Similarity NPD8622 Discontinued
0.5714 Remote Similarity NPD3211 Approved
0.566 Remote Similarity NPD9419 Clinical (unspecified phase)
0.5652 Remote Similarity NPD8198 Approved
0.5652 Remote Similarity NPD8197 Approved
0.5625 Remote Similarity NPD397 Phase 2
0.56 Remote Similarity NPD8614 Approved

Structure

External Identifiers

PubChem CID   7408474
ChEMBL   CHEMBL2229111
ZINC  

Physicochemical Properties

Molecular Weight:  128.06
ALogP:  -0.4708
MLogP:  1.57
XLogP:  -0.878
# Rotatable Bonds:  3
Polar Surface Area:  65.18
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  9

Download Data

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Similar NPs/Drugs