Natural Product: NPC23908

Natural Product ID:  NPC23908
Common Name:   Ethyl 2-Amino-5,6-Dihydro-4H-Cyclopenta[B]Thiophene-3-Carboxylate
IUPAC Name:   ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Synonyms:  
Molecular Formula:   C10H13NO2S
Standard InCHIKey:  BOJXCJDYZJSPMZ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
Canonical SMILES:  CCOC(=O)c1c(N)sc2c1CCC2
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
NPO26589 Artemisia annua Species Asteraceae Eukaryota TM-MC*
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT216 Individual Protein Adenosine A1 receptor Homo sapiens Inhibition = 58 % 11784142

  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 NPC23908 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
0.695 Remote Similarity NPC226794
0.6759 Remote Similarity NPC122235
0.649 Remote Similarity NPC173295
0.6207 Remote Similarity NPC130931
0.6154 Remote Similarity NPC319645
0.6053 Remote Similarity NPC477432
0.6043 Remote Similarity NPC265407
0.6043 Remote Similarity NPC83628
0.6015 Remote Similarity NPC276775
0.6015 Remote Similarity NPC92754
0.6015 Remote Similarity NPC249912
0.6 Remote Similarity NPC253476
0.597 Remote Similarity NPC78701
0.597 Remote Similarity NPC225060
0.597 Remote Similarity NPC35448
0.5926 Remote Similarity NPC146351
0.5912 Remote Similarity NPC89886
0.5906 Remote Similarity NPC26285
0.5903 Remote Similarity NPC32356
0.5882 Remote Similarity NPC70624
0.5865 Remote Similarity NPC130398
0.585 Remote Similarity NPC229353
0.5849 Remote Similarity NPC181527
0.5833 Remote Similarity NPC307651
0.5809 Remote Similarity NPC118343
0.5797 Remote Similarity NPC474365
0.5797 Remote Similarity NPC301943
0.5786 Remote Similarity NPC37622
0.5786 Remote Similarity NPC30594
0.5786 Remote Similarity NPC119271
0.5782 Remote Similarity NPC227660
0.5772 Remote Similarity NPC150323
0.5766 Remote Similarity NPC42211
0.5745 Remote Similarity NPC56493
0.5734 Remote Similarity NPC210089
0.5725 Remote Similarity NPC188895
0.5725 Remote Similarity NPC45613
0.5706 Remote Similarity NPC191310
0.5704 Remote Similarity NPC474364
0.5704 Remote Similarity NPC10251
0.5704 Remote Similarity NPC469636
0.5704 Remote Similarity NPC17417
0.5694 Remote Similarity NPC270699
0.5694 Remote Similarity NPC82899
0.5693 Remote Similarity NPC325497
0.5693 Remote Similarity NPC203925
0.5686 Remote Similarity NPC205946
0.5679 Remote Similarity NPC43477
0.5674 Remote Similarity NPC475086
0.5664 Remote Similarity NPC196246
0.5664 Remote Similarity NPC214067
0.5664 Remote Similarity NPC174099
0.5664 Remote Similarity NPC93084
0.5664 Remote Similarity NPC251854
0.5655 Remote Similarity NPC128368
0.5646 Remote Similarity NPC149691
0.5643 Remote Similarity NPC31786
0.5633 Remote Similarity NPC130655
0.5625 Remote Similarity NPC474157
0.5625 Remote Similarity NPC167504
0.5625 Remote Similarity NPC305912
0.5625 Remote Similarity NPC1082
0.5625 Remote Similarity NPC260818
0.5603 Remote Similarity NPC209632
0.5603 Remote Similarity NPC269457
0.5602 Remote Similarity NPC259678

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC23908 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
0.7667 Intermediate Similarity NPD2512 Phase 3
0.6621 Remote Similarity NPD9567 Approved
0.6621 Remote Similarity NPD552 Approved
0.6621 Remote Similarity NPD553 Approved
0.6516 Remote Similarity NPD1116 Approved
0.6516 Remote Similarity NPD1113 Approved
0.6424 Remote Similarity NPD1588 Clinical (unspecified phase)
0.634 Remote Similarity NPD684 Approved
0.634 Remote Similarity NPD686 Approved
0.6328 Remote Similarity NPD6891 Phase 2
0.6258 Remote Similarity NPD5580 Discontinued
0.6258 Remote Similarity NPD3170 Approved
0.6242 Remote Similarity NPD6414 Clinical (unspecified phase)
0.6242 Remote Similarity NPD685 Approved
0.6185 Remote Similarity NPD3948 Discontinued
0.6184 Remote Similarity NPD3502 Discovery
0.6154 Remote Similarity NPD1109 Approved
0.6154 Remote Similarity NPD1110 Approved
0.6133 Remote Similarity NPD6659 Phase 2
0.6084 Remote Similarity NPD2672 Discontinued
0.6074 Remote Similarity NPD2737 Clinical (unspecified phase)
0.6014 Remote Similarity NPD1246 Approved
0.6 Remote Similarity NPD6384 Phase 2
0.6 Remote Similarity NPD6383 Clinical (unspecified phase)
0.5987 Remote Similarity NPD2670 Approved
0.5986 Remote Similarity NPD1279 Clinical (unspecified phase)
0.5957 Remote Similarity NPD2181 Clinical (unspecified phase)
0.5949 Remote Similarity NPD1626 Approved
0.5918 Remote Similarity NPD1245 Approved
0.5906 Remote Similarity NPD518 Clinical (unspecified phase)
0.5893 Remote Similarity NPD2836 Approved
0.5886 Remote Similarity NPD1194 Discontinued
0.5871 Remote Similarity NPD9471 Clinical (unspecified phase)
0.5867 Remote Similarity NPD1877 Discontinued
0.5854 Remote Similarity NPD1801 Approved
0.5854 Remote Similarity NPD1340 Discontinued
0.5854 Remote Similarity NPD1802 Approved
0.5818 Remote Similarity NPD7528 Approved
0.5809 Remote Similarity NPD1238 Approved
0.5804 Remote Similarity NPD9508 Approved
0.5802 Remote Similarity NPD1625 Approved
0.5789 Remote Similarity NPD1574 Approved
0.5782 Remote Similarity NPD2347 Approved
0.5772 Remote Similarity NPD9272 Approved
0.5764 Remote Similarity NPD5277 Phase 2
0.5733 Remote Similarity NPD9692 Approved
0.5733 Remote Similarity NPD9693 Approved
0.5724 Remote Similarity NPD661 Approved
0.5724 Remote Similarity NPD657 Approved
0.5724 Remote Similarity NPD655 Approved
0.5724 Remote Similarity NPD1280 Clinical (unspecified phase)
0.5724 Remote Similarity NPD660 Approved
0.5714 Remote Similarity NPD2034 Discontinued
0.5714 Remote Similarity NPD701 Approved
0.5714 Remote Similarity NPD698 Approved
0.5704 Remote Similarity NPD2182 Approved
0.5686 Remote Similarity NPD2199 Approved
0.5686 Remote Similarity NPD2198 Approved
0.5677 Remote Similarity NPD659 Approved
0.5677 Remote Similarity NPD662 Approved
0.5677 Remote Similarity NPD658 Approved
0.5677 Remote Similarity NPD663 Approved
0.5677 Remote Similarity NPD656 Approved
0.5658 Remote Similarity NPD4232 Approved
0.5657 Remote Similarity NPD3861 Approved
0.5657 Remote Similarity NPD3862 Approved
0.565 Remote Similarity NPD4679 Discontinued
0.5647 Remote Similarity NPD1092 Approved
0.5647 Remote Similarity NPD1093 Approved
0.5647 Remote Similarity NPD3684 Discontinued
0.5644 Remote Similarity NPD1189 Approved
0.5643 Remote Similarity NPD164 Approved
0.564 Remote Similarity NPD3388 Phase 1
0.5629 Remote Similarity NPD4888 Discontinued
0.5621 Remote Similarity NPD182 Clinical (unspecified phase)
0.5617 Remote Similarity NPD7137 Phase 2
0.5611 Remote Similarity NPD3449 Discontinued
0.56 Remote Similarity NPD446 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   264105
ChEMBL   CHEMBL341097
ZINC  

Physicochemical Properties

Molecular Weight:  211.07
ALogP:  0.1323
MLogP:  2.12
XLogP:  1.741
# Rotatable Bonds:  5
Polar Surface Area:  80.56
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  14

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