Natural Product: NPC470797

Natural Product ID:  NPC470797
Common Name:   5-Formylthiophene-2-Carbonitrile
IUPAC Name:   5-formylthiophene-2-carbonitrile
Synonyms:  
Molecular Formula:   C6H3NOS
Standard InCHIKey:  PZIFYWVUYHMYOA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
Canonical SMILES:  O=Cc1ccc(s1)C#N
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
NPO1099 Capparis spinosa Species Capparaceae Eukaryota aerial parts and buds Cagliari, Sardinia 2012-FEB PMID[22769561]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT450 Organism Meloidogyne incognita Meloidogyne incognita EC50 > 250 ug/ml 26613635
NPT450 Organism Meloidogyne incognita Meloidogyne incognita EC50 > 250 ug/ml 19646881

  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 NPC470797 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
0.8837 High Similarity NPC470794
0.8506 High Similarity NPC471895
0.7889 Intermediate Similarity NPC307163
0.7529 Intermediate Similarity NPC470795
0.7451 Intermediate Similarity NPC24122
0.7442 Intermediate Similarity NPC470796
0.7129 Intermediate Similarity NPC175376
0.6593 Remote Similarity NPC327330
0.6421 Remote Similarity NPC299367
0.6204 Remote Similarity NPC120203
0.61 Remote Similarity NPC472169
0.6091 Remote Similarity NPC11466
0.6061 Remote Similarity NPC471376
0.6042 Remote Similarity NPC78500
0.6022 Remote Similarity NPC105991
0.5905 Remote Similarity NPC2751
0.5849 Remote Similarity NPC166487
0.5812 Remote Similarity NPC190955
0.5743 Remote Similarity NPC100039
0.5743 Remote Similarity NPC73978
0.57 Remote Similarity NPC8981
0.5688 Remote Similarity NPC300455
0.5644 Remote Similarity NPC195713
0.5639 Remote Similarity NPC130655
0.5631 Remote Similarity NPC197581
0.5631 Remote Similarity NPC39600

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC470797 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
0.6759 Remote Similarity NPD745 Clinical (unspecified phase)
0.6697 Remote Similarity NPD183 Approved
0.6102 Remote Similarity NPD1246 Approved
0.592 Remote Similarity NPD3355 Approved
0.592 Remote Similarity NPD3356 Approved
0.5854 Remote Similarity NPD1245 Approved
0.5667 Remote Similarity NPD1279 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   12280004
ChEMBL   CHEMBL2229532
ZINC  

Physicochemical Properties

Molecular Weight:  136.99
ALogP:  0.4329
MLogP:  1.79
XLogP:  1.118
# Rotatable Bonds:  1
Polar Surface Area:  69.1
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  9

Download Data

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Biological Activities  
Similar NPs/Drugs