Natural Product: NPC326758

Natural Product ID:  NPC326758
Common Name:   1-Propylsulfinylsulfanylpropane
IUPAC Name:   1-propylsulfinylsulfanylpropane
Synonyms:  
Molecular Formula:   C6H14OS2
Standard InCHIKey:  XPRZAEWSYWTDSQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3
Canonical SMILES:  CCCSS(=O)CCC
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
NPO17164 Rattus norvegicus Species Muridae Eukaryota PMID[10820136]
NPO7191 Mimosa pudica Species Fabaceae Eukaryota Root PMID[26661932]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT214 Individual Protein Cathepsin B Homo sapiens Ki = 15600 nM 20692829
NPT469 Individual Protein Cathepsin L Homo sapiens Ki = 11300 nM 20692829
NPT2 Others Unspecified Ki = 26400 nM 20692829
NPT470 Individual Protein Rhodesain Trypanosoma brucei rhodesiense Ki = 4440 nM 20692829
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 78300 nM 20692829
NPT471 Organism Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 > 40000 nM 20692829

  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 NPC326758 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 NPC476548
0.9474 High Similarity NPC476549
0.9048 High Similarity NPC476550
0.76 Intermediate Similarity NPC46648
0.75 Intermediate Similarity NPC239277
0.72 Intermediate Similarity NPC2088
0.7143 Intermediate Similarity NPC254529
0.65 Remote Similarity NPC49871
0.65 Remote Similarity NPC264395
0.6364 Remote Similarity NPC266796
0.6207 Remote Similarity NPC168614
0.6207 Remote Similarity NPC204251
0.6 Remote Similarity NPC142438
0.5938 Remote Similarity NPC292366
0.5938 Remote Similarity NPC171713
0.5938 Remote Similarity NPC105023
0.5909 Remote Similarity NPC196982
0.5789 Remote Similarity NPC208362
0.56 Remote Similarity NPC220140
0.56 Remote Similarity NPC184203

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC326758 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
0.7083 Intermediate Similarity NPD8552 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD8550 Phase 3
0.6957 Remote Similarity NPD8229 Phase 3
0.68 Remote Similarity NPD8227 Approved
0.68 Remote Similarity NPD8230 Phase 3
0.6538 Remote Similarity NPD8551 Phase 3
0.6522 Remote Similarity NPD7375 Approved
0.6522 Remote Similarity NPD7377 Approved
0.6 Remote Similarity NPD7376 Approved

Structure

External Identifiers

PubChem CID   74761
ChEMBL   CHEMBL1224166
ZINC  

Physicochemical Properties

Molecular Weight:  166.05
ALogP:  -0.3808
MLogP:  1.79
XLogP:  0.969
# Rotatable Bonds:  7
Polar Surface Area:  61.58
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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Similar NPs/Drugs