Natural Product: NPC326521

Natural Product ID:  NPC326521
Common Name:   Thioctic Acid Amide
IUPAC Name:   5-(dithiolan-3-yl)pentanamide
Synonyms:   Thioctic Acid Amide
Molecular Formula:   C8H15NOS2
Standard InCHIKey:  FCCDDURTIIUXBY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Canonical SMILES:  OC(=N)CCCCC1SSCC1
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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-012-0464-y]
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1038 Individual Protein Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 89125.1 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 10691 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 19011.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 239.1 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 29847 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13332.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18833.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 477.2 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 10000 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 8912.5 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 1122 nM 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 NPC326521 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
0.7619 Intermediate Similarity NPC277333
0.7273 Intermediate Similarity NPC31557
0.7273 Intermediate Similarity NPC28394
0.6829 Remote Similarity NPC95174
0.625 Remote Similarity NPC241279
0.6078 Remote Similarity NPC166287
0.5714 Remote Similarity NPC49494
0.5714 Remote Similarity NPC188341
0.566 Remote Similarity NPC319709
0.566 Remote Similarity NPC289484

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC326521 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
0.6078 Remote Similarity NPD9430 Approved
0.6078 Remote Similarity NPD9431 Approved
0.5882 Remote Similarity NPD397 Phase 2
0.5833 Remote Similarity NPD9453 Phase 3
0.5769 Remote Similarity NPD1152 Phase 2
0.566 Remote Similarity NPD3211 Approved

Structure

External Identifiers

PubChem CID   863
ChEMBL   CHEMBL1403899
ZINC  

Physicochemical Properties

Molecular Weight:  205.06
ALogP:  -0.0564
MLogP:  1.9
XLogP:  2.478
# Rotatable Bonds:  6
Polar Surface Area:  94.68
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  12

Download Data

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Biological Activities  
Similar NPs/Drugs