Natural Product: NPC320704

Natural Product ID:  NPC320704
Common Name:   Mercaptopropionic Acid
IUPAC Name:   3-sulfanylpropanoic acid
Synonyms:   Mercaptopropionic Acid
Molecular Formula:   C3H6O2S
Standard InCHIKey:  DKIDEFUBRARXTE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
Canonical SMILES:  OC(=O)CCS
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
NPO30560 Thalassiosira pseudonana Species Thalassiosiraceae Eukaryota PMID[25518943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT567 Individual Protein Matrix metalloproteinase 3 Homo sapiens Kd = 3000000 nM 12477346
NPT2 Others Unspecified IC50 = 170000 nM 18205296
NPT32 Organism Mus musculus Mus musculus ED50 = 17.1 mg/kg 20356304
NPT5053 Individual Protein Beta-lactamase Pseudomonas aeruginosa Ki = 180 nM 20606062
NPT2 Others Unspecified Potency 49938.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19880.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 78448.2 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 NPC320704 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
0.8276 Intermediate Similarity NPC16947
0.7742 Intermediate Similarity NPC14778
0.7308 Intermediate Similarity NPC181153
0.7 Intermediate Similarity NPC319333
0.6579 Remote Similarity NPC317691
0.6579 Remote Similarity NPC254482
0.6579 Remote Similarity NPC110533
0.6579 Remote Similarity NPC326808
0.6486 Remote Similarity NPC329545
0.6333 Remote Similarity NPC230726
0.6333 Remote Similarity NPC314668
0.6333 Remote Similarity NPC3343
0.6333 Remote Similarity NPC286233
0.6333 Remote Similarity NPC149209
0.6154 Remote Similarity NPC68873
0.5952 Remote Similarity NPC248970
0.5952 Remote Similarity NPC306238
0.5952 Remote Similarity NPC49952
0.5952 Remote Similarity NPC136476
0.5938 Remote Similarity NPC236709
0.5758 Remote Similarity NPC122768
0.5758 Remote Similarity NPC151140
0.5758 Remote Similarity NPC61066
0.5758 Remote Similarity NPC292641
0.5758 Remote Similarity NPC174368
0.5758 Remote Similarity NPC104195
0.5714 Remote Similarity NPC85721

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC320704 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
0.7812 Intermediate Similarity NPD8596 Approved
0.7576 Intermediate Similarity NPD8597 Approved
0.7308 Intermediate Similarity NPD8201 Phase 2
0.6875 Remote Similarity NPD8595 Approved
0.6579 Remote Similarity NPD8215 Approved
0.6579 Remote Similarity NPD8214 Approved
0.6333 Remote Similarity NPD8189 Approved
0.6154 Remote Similarity NPD7364 Approved
0.6154 Remote Similarity NPD8200 Phase 2
0.6 Remote Similarity NPD8231 Approved
0.5952 Remote Similarity NPD8870 Approved
0.5938 Remote Similarity NPD8593 Approved
0.5938 Remote Similarity NPD8594 Approved
0.5854 Remote Similarity NPD8869 Approved
0.5758 Remote Similarity NPD8619 Approved
0.5758 Remote Similarity NPD8617 Approved
0.5682 Remote Similarity NPD9214 Phase 3
0.5682 Remote Similarity NPD9213 Approved

Structure

External Identifiers

PubChem CID   6514
ChEMBL   CHEMBL358697
ZINC  

Physicochemical Properties

Molecular Weight:  106.01
ALogP:  0.3176
MLogP:  1.46
XLogP:  0.422
# Rotatable Bonds:  4
Polar Surface Area:  76.1
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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Biological Activities  
Similar NPs/Drugs