Drug Information

Drug ID:  NPD1317
Drug Name:  Esonarimod
Molecular Formula:  C14H16O4S
Canonical SMILES:  CC(=O)SCC(C(=O)O)CC(=O)c1ccc(cc1)C
Standard InCHI:  InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)
Standard InCHIKey:  YRSSFEUQNAXQMX-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1317

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.8241 NPC329282
Intermediate Similarity 0.8056 NPC25458
Intermediate Similarity 0.789 NPC304873
Intermediate Similarity 0.787 NPC217621
Intermediate Similarity 0.7818 NPC329556
Intermediate Similarity 0.7818 NPC247976
Intermediate Similarity 0.7788 NPC86670
Intermediate Similarity 0.7788 NPC274455
Intermediate Similarity 0.7788 NPC70940
Intermediate Similarity 0.7768 NPC100767
Intermediate Similarity 0.7768 NPC37914
Intermediate Similarity 0.7714 NPC110704
Intermediate Similarity 0.7685 NPC253423
Intermediate Similarity 0.7672 NPC93287
Intermediate Similarity 0.7667 NPC202015
Intermediate Similarity 0.7593 NPC61944
Intermediate Similarity 0.7586 NPC292834
Intermediate Similarity 0.7544 NPC249811
Intermediate Similarity 0.7522 NPC105899
Intermediate Similarity 0.75 NPC474057
Intermediate Similarity 0.75 NPC322387
Intermediate Similarity 0.7476 NPC95965
Intermediate Similarity 0.7458 NPC471721
Intermediate Similarity 0.7451 NPC44830
Intermediate Similarity 0.7436 NPC66208
Intermediate Similarity 0.7429 NPC329064
Intermediate Similarity 0.7426 NPC145053
Intermediate Similarity 0.7395 NPC217111
Intermediate Similarity 0.7395 NPC186933
Intermediate Similarity 0.7373 NPC470253
Intermediate Similarity 0.7368 NPC172483
Intermediate Similarity 0.736 NPC328107
Intermediate Similarity 0.736 NPC318067
Intermediate Similarity 0.7355 NPC160199
Intermediate Similarity 0.735 NPC265513
Intermediate Similarity 0.7345 NPC274443
Intermediate Similarity 0.7344 NPC477432
Intermediate Similarity 0.7333 NPC69057
Intermediate Similarity 0.7327 NPC190567
Intermediate Similarity 0.7327 NPC127343
Intermediate Similarity 0.7321 NPC225079
Intermediate Similarity 0.7321 NPC282895
Intermediate Similarity 0.7321 NPC473325
Intermediate Similarity 0.7304 NPC185763
Intermediate Similarity 0.7304 NPC83409
Intermediate Similarity 0.7297 NPC317280
Intermediate Similarity 0.7297 NPC329387
Intermediate Similarity 0.7297 NPC229242
Intermediate Similarity 0.7295 NPC318173
Intermediate Similarity 0.7288 NPC218855
Intermediate Similarity 0.7288 NPC280789
Intermediate Similarity 0.7282 NPC285773
Intermediate Similarity 0.7273 NPC158157
Intermediate Similarity 0.7257 NPC222390
Intermediate Similarity 0.7257 NPC244427
Intermediate Similarity 0.725 NPC476357
Intermediate Similarity 0.7248 NPC238219
Intermediate Similarity 0.7236 NPC472708
Intermediate Similarity 0.7232 NPC203925
Intermediate Similarity 0.7228 NPC300205
Intermediate Similarity 0.7227 NPC143768
Intermediate Similarity 0.7222 NPC133461
Intermediate Similarity 0.7213 NPC323440
Intermediate Similarity 0.7213 NPC222968
Intermediate Similarity 0.7213 NPC80605
Intermediate Similarity 0.7207 NPC477767
Intermediate Similarity 0.72 NPC25168
Intermediate Similarity 0.72 NPC269923
Intermediate Similarity 0.72 NPC167323
Intermediate Similarity 0.7193 NPC255676
Intermediate Similarity 0.7179 NPC85493
Intermediate Similarity 0.7179 NPC318327
Intermediate Similarity 0.7168 NPC128248
Intermediate Similarity 0.7168 NPC136810
Intermediate Similarity 0.7168 NPC133809
Intermediate Similarity 0.7167 NPC153053
Intermediate Similarity 0.7167 NPC234637
Intermediate Similarity 0.7167 NPC130591
Intermediate Similarity 0.7157 NPC285716
Intermediate Similarity 0.7157 NPC17408
Intermediate Similarity 0.7157 NPC164086
Intermediate Similarity 0.7156 NPC153885
Intermediate Similarity 0.7156 NPC1682
Intermediate Similarity 0.7156 NPC188844
Intermediate Similarity 0.7156 NPC155232
Intermediate Similarity 0.7143 NPC321852
Intermediate Similarity 0.7132 NPC115797
Intermediate Similarity 0.7132 NPC51448
Intermediate Similarity 0.7131 NPC469843
Intermediate Similarity 0.713 NPC173413
Intermediate Similarity 0.713 NPC62765
Intermediate Similarity 0.713 NPC84288
Intermediate Similarity 0.7129 NPC285470
Intermediate Similarity 0.7129 NPC2785
Intermediate Similarity 0.7129 NPC36342
Intermediate Similarity 0.712 NPC165197
Intermediate Similarity 0.7107 NPC215419
Intermediate Similarity 0.7105 NPC284477
Intermediate Similarity 0.7105 NPC474820
Intermediate Similarity 0.7105 NPC320891
Intermediate Similarity 0.7105 NPC475978
Intermediate Similarity 0.7103 NPC157778
Intermediate Similarity 0.7103 NPC477704
Intermediate Similarity 0.7103 NPC477693
Intermediate Similarity 0.7097 NPC204784
Intermediate Similarity 0.7094 NPC112903
Intermediate Similarity 0.7087 NPC85511
Intermediate Similarity 0.7087 NPC477153
Intermediate Similarity 0.7083 NPC471481
Intermediate Similarity 0.708 NPC228435
Intermediate Similarity 0.7075 NPC160339
Intermediate Similarity 0.7075 NPC307
Intermediate Similarity 0.7064 NPC284475
Intermediate Similarity 0.7059 NPC260818
Intermediate Similarity 0.7054 NPC240042
Intermediate Similarity 0.7054 NPC156021
Intermediate Similarity 0.7043 NPC474365
Intermediate Similarity 0.7043 NPC301943
Intermediate Similarity 0.7031 NPC117794
Intermediate Similarity 0.703 NPC245966
Intermediate Similarity 0.7027 NPC260233
Intermediate Similarity 0.7025 NPC474363
Intermediate Similarity 0.7025 NPC294458
Intermediate Similarity 0.7018 NPC94487
Intermediate Similarity 0.7018 NPC264728
Intermediate Similarity 0.7018 NPC70624
Intermediate Similarity 0.7009 NPC244933
Intermediate Similarity 0.7009 NPC85560
Intermediate Similarity 0.7009 NPC43945
Intermediate Similarity 0.7008 NPC297193
Intermediate Similarity 0.7 NPC82899
Intermediate Similarity 0.7 NPC270699
Intermediate Similarity 0.7 NPC59677
Remote Similarity 0.6991 NPC75724
Remote Similarity 0.6991 NPC49994
Remote Similarity 0.6991 NPC179411
Remote Similarity 0.6991 NPC145052
Remote Similarity 0.6991 NPC271475
Remote Similarity 0.6991 NPC134882
Remote Similarity 0.6983 NPC31786
Remote Similarity 0.6981 NPC252067
Remote Similarity 0.6977 NPC472592
Remote Similarity 0.6975 NPC214067
Remote Similarity 0.6975 NPC196246
Remote Similarity 0.6967 NPC274839
Remote Similarity 0.6964 NPC261947
Remote Similarity 0.6961 NPC103488
Remote Similarity 0.6957 NPC188895
Remote Similarity 0.6953 NPC472704
Remote Similarity 0.6952 NPC288903
Remote Similarity 0.6952 NPC273758
Remote Similarity 0.6952 NPC197581
Remote Similarity 0.6949 NPC34715
Remote Similarity 0.6949 NPC56493
Remote Similarity 0.6942 NPC128368
Remote Similarity 0.6937 NPC34243
Remote Similarity 0.6937 NPC289883
Remote Similarity 0.6937 NPC261181
Remote Similarity 0.6935 NPC94425
Remote Similarity 0.693 NPC146351
Remote Similarity 0.693 NPC54647
Remote Similarity 0.693 NPC325497
Remote Similarity 0.6923 NPC134120
Remote Similarity 0.6923 NPC273033
Remote Similarity 0.6923 NPC12936
Remote Similarity 0.6917 NPC1082
Remote Similarity 0.6917 NPC305912
Remote Similarity 0.6916 NPC318107
Remote Similarity 0.6911 NPC161304
Remote Similarity 0.6911 NPC9274
Remote Similarity 0.6909 NPC86987
Remote Similarity 0.6905 NPC472679
Remote Similarity 0.6905 NPC472680
Remote Similarity 0.6903 NPC239185
Remote Similarity 0.6903 NPC226041
Remote Similarity 0.6903 NPC265220
Remote Similarity 0.6891 NPC17417
Remote Similarity 0.6891 NPC10251
Remote Similarity 0.6891 NPC469636
Remote Similarity 0.6887 NPC44546
Remote Similarity 0.6885 NPC307651
Remote Similarity 0.6885 NPC196673
Remote Similarity 0.688 NPC472698
Remote Similarity 0.688 NPC472697
Remote Similarity 0.6875 NPC68167
Remote Similarity 0.6875 NPC172925
Remote Similarity 0.6875 NPC472703
Remote Similarity 0.6875 NPC130398
Remote Similarity 0.687 NPC476993
Remote Similarity 0.687 NPC109514
Remote Similarity 0.6864 NPC142326
Remote Similarity 0.6864 NPC94751
Remote Similarity 0.6864 NPC119271
Remote Similarity 0.686 NPC186128
Remote Similarity 0.6852 NPC194326
Remote Similarity 0.685 NPC476234
Remote Similarity 0.6847 NPC323420
Remote Similarity 0.6842 NPC120393
Remote Similarity 0.6842 NPC35448
Remote Similarity 0.6842 NPC225060

Drug Structure

External Identifiers

TTD   DIB005524
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  280.08
ALogP  0.5171
MLogP  2.45
XLogP  2.92
HDA  4
HBD  1
Rotatable Bonds  10
TPSA  96.74
RO5 Violation  0