Drug Information

Drug ID:  NPD7076
Drug Name:  Ecamsule
Molecular Formula:  C28H34O8S2
Canonical SMILES:  O=C1/C(=Cc2ccc(cc2)/C=C2/C3CCC(C2=O)(C3(C)C)CS(=O)(=O)O)/C2C(C1(CC2)CS(=O)(=O)O)(C)C
Standard InCHI:  InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-14-
Standard InCHIKey:  HEAHZSUCFKFERC-AXPXABNXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD7076

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 0.7059 NPC472699
Intermediate Similarity 0.7059 NPC472700
Intermediate Similarity 0.7048 NPC285716
Intermediate Similarity 0.7048 NPC17408
Intermediate Similarity 0.7 NPC472701
Intermediate Similarity 0.7 NPC472683
Intermediate Similarity 0.7 NPC472695
Intermediate Similarity 0.7 NPC472696
Remote Similarity 0.6857 NPC103488
Remote Similarity 0.681 NPC239185
Remote Similarity 0.6757 NPC69057
Remote Similarity 0.6754 NPC188844
Remote Similarity 0.6754 NPC1682
Remote Similarity 0.6754 NPC323420
Remote Similarity 0.6754 NPC475057
Remote Similarity 0.6754 NPC153885
Remote Similarity 0.6754 NPC59677
Remote Similarity 0.6752 NPC75724
Remote Similarity 0.6752 NPC134882
Remote Similarity 0.6726 NPC58872
Remote Similarity 0.6724 NPC219573
Remote Similarity 0.6724 NPC185208
Remote Similarity 0.6696 NPC238219
Remote Similarity 0.6667 NPC472691
Remote Similarity 0.6667 NPC251579
Remote Similarity 0.6667 NPC475059
Remote Similarity 0.6667 NPC475023
Remote Similarity 0.6667 NPC474866
Remote Similarity 0.6667 NPC133135
Remote Similarity 0.6667 NPC284475
Remote Similarity 0.6667 NPC265220
Remote Similarity 0.6667 NPC133461
Remote Similarity 0.6667 NPC475939
Remote Similarity 0.6667 NPC471829
Remote Similarity 0.6667 NPC145053
Remote Similarity 0.6639 NPC476993
Remote Similarity 0.6639 NPC244933
Remote Similarity 0.6639 NPC85560
Remote Similarity 0.6639 NPC109514
Remote Similarity 0.6638 NPC260233
Remote Similarity 0.6637 NPC298115
Remote Similarity 0.6609 NPC155232
Remote Similarity 0.6606 NPC230068
Remote Similarity 0.6574 NPC190567
Remote Similarity 0.6538 NPC472698
Remote Similarity 0.6538 NPC472697
Remote Similarity 0.6525 NPC240042
Remote Similarity 0.6518 NPC160339
Remote Similarity 0.6518 NPC307
Remote Similarity 0.65 NPC472879
Remote Similarity 0.65 NPC264728
Remote Similarity 0.6491 NPC113307
Remote Similarity 0.6481 NPC300205
Remote Similarity 0.6481 NPC151405
Remote Similarity 0.6481 NPC139901
Remote Similarity 0.6471 NPC49994
Remote Similarity 0.6471 NPC120393
Remote Similarity 0.6452 NPC112903
Remote Similarity 0.6435 NPC110420
Remote Similarity 0.6435 NPC303967
Remote Similarity 0.6435 NPC67585
Remote Similarity 0.6435 NPC173413
Remote Similarity 0.6434 NPC9274
Remote Similarity 0.6429 NPC252067
Remote Similarity 0.6422 NPC157055
Remote Similarity 0.6422 NPC164086
Remote Similarity 0.6404 NPC157778
Remote Similarity 0.64 NPC470252
Remote Similarity 0.6393 NPC247976
Remote Similarity 0.6389 NPC36342
Remote Similarity 0.6389 NPC2785
Remote Similarity 0.6389 NPC285470
Remote Similarity 0.6387 NPC469890
Remote Similarity 0.6387 NPC469891
Remote Similarity 0.6387 NPC469892
Remote Similarity 0.6378 NPC218855
Remote Similarity 0.6371 NPC185763
Remote Similarity 0.6371 NPC83409
Remote Similarity 0.6371 NPC100767
Remote Similarity 0.6371 NPC37914
Remote Similarity 0.635 NPC470648
Remote Similarity 0.6341 NPC329282
Remote Similarity 0.6333 NPC145052
Remote Similarity 0.633 NPC272260
Remote Similarity 0.6328 NPC471481
Remote Similarity 0.632 NPC249811
Remote Similarity 0.6316 NPC43945
Remote Similarity 0.6304 NPC472678
Remote Similarity 0.6303 NPC469893
Remote Similarity 0.6299 NPC265513
Remote Similarity 0.6296 NPC9796
Remote Similarity 0.6296 NPC245966
Remote Similarity 0.6293 NPC277277
Remote Similarity 0.6286 NPC74458
Remote Similarity 0.6283 NPC123476
Remote Similarity 0.6281 NPC54647
Remote Similarity 0.6279 NPC234637
Remote Similarity 0.6279 NPC130591
Remote Similarity 0.6273 NPC477703
Remote Similarity 0.6271 NPC289883
Remote Similarity 0.6269 NPC21216
Remote Similarity 0.625 NPC197581
Remote Similarity 0.625 NPC273758
Remote Similarity 0.6239 NPC125226
Remote Similarity 0.6239 NPC137847
Remote Similarity 0.6239 NPC76455
Remote Similarity 0.623 NPC225079
Remote Similarity 0.6226 NPC285679
Remote Similarity 0.6222 NPC18785
Remote Similarity 0.6216 NPC273033
Remote Similarity 0.6216 NPC12936
Remote Similarity 0.6212 NPC254088
Remote Similarity 0.6202 NPC470253
Remote Similarity 0.6202 NPC93287
Remote Similarity 0.619 NPC95289
Remote Similarity 0.616 NPC471186
Remote Similarity 0.6154 NPC86670
Remote Similarity 0.6154 NPC471721
Remote Similarity 0.6154 NPC294458
Remote Similarity 0.6154 NPC274455
Remote Similarity 0.6154 NPC19256
Remote Similarity 0.6154 NPC84288
Remote Similarity 0.6154 NPC70940
Remote Similarity 0.6148 NPC7435
Remote Similarity 0.6147 NPC179726
Remote Similarity 0.6147 NPC329318
Remote Similarity 0.6147 NPC298023
Remote Similarity 0.6131 NPC477362
Remote Similarity 0.6126 NPC95868
Remote Similarity 0.6126 NPC71664
Remote Similarity 0.6124 NPC280789
Remote Similarity 0.6124 NPC292834
Remote Similarity 0.6121 NPC267262
Remote Similarity 0.6121 NPC153308
Remote Similarity 0.6121 NPC477693
Remote Similarity 0.6121 NPC477704
Remote Similarity 0.6119 NPC202015
Remote Similarity 0.6119 NPC472708
Remote Similarity 0.6116 NPC226041
Remote Similarity 0.6115 NPC48992
Remote Similarity 0.6107 NPC274839
Remote Similarity 0.6107 NPC93181
Remote Similarity 0.6107 NPC215419
Remote Similarity 0.6106 NPC215008
Remote Similarity 0.6098 NPC128248
Remote Similarity 0.6098 NPC136810
Remote Similarity 0.6098 NPC133809
Remote Similarity 0.6095 NPC98880
Remote Similarity 0.609 NPC61651
Remote Similarity 0.6077 NPC287055
Remote Similarity 0.6077 NPC143768
Remote Similarity 0.6077 NPC242957
Remote Similarity 0.6077 NPC206414
Remote Similarity 0.6077 NPC306977
Remote Similarity 0.6071 NPC100039
Remote Similarity 0.6071 NPC73978
Remote Similarity 0.6066 NPC317280
Remote Similarity 0.6066 NPC329387
Remote Similarity 0.6063 NPC470007
Remote Similarity 0.6061 NPC260886
Remote Similarity 0.6043 NPC470649
Remote Similarity 0.6043 NPC477363
Remote Similarity 0.6043 NPC478107
Remote Similarity 0.6043 NPC477366
Remote Similarity 0.6042 NPC4242
Remote Similarity 0.6042 NPC471911
Remote Similarity 0.6031 NPC326664
Remote Similarity 0.6017 NPC26224
Remote Similarity 0.6016 NPC221825
Remote Similarity 0.6015 NPC469843
Remote Similarity 0.6014 NPC472704
Remote Similarity 0.6014 NPC8990
Remote Similarity 0.6 NPC477365
Remote Similarity 0.6 NPC477357
Remote Similarity 0.6 NPC329556
Remote Similarity 0.6 NPC311343
Remote Similarity 0.5986 NPC272946
Remote Similarity 0.5985 NPC217111
Remote Similarity 0.5985 NPC476357
Remote Similarity 0.5984 NPC278228
Remote Similarity 0.5984 NPC477767
Remote Similarity 0.5971 NPC477369
Remote Similarity 0.597 NPC323440
Remote Similarity 0.597 NPC94425
Remote Similarity 0.597 NPC222968
Remote Similarity 0.597 NPC80605
Remote Similarity 0.597 NPC268930
Remote Similarity 0.5966 NPC86987
Remote Similarity 0.5965 NPC44830
Remote Similarity 0.5965 NPC39600
Remote Similarity 0.5957 NPC477370
Remote Similarity 0.5956 NPC472680
Remote Similarity 0.5956 NPC472679
Remote Similarity 0.5954 NPC477475
Remote Similarity 0.5954 NPC477476
Remote Similarity 0.595 NPC472880
Remote Similarity 0.5948 NPC164526
Remote Similarity 0.5948 NPC243166
Remote Similarity 0.5946 NPC473440
Remote Similarity 0.5942 NPC472703

Drug Structure

External Identifiers

TTD  
DrugBank   DB09534
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   135830
CAS Number  92761-26-7

Drug Properties

Molecular Weight  562.17
ALogP  0.42
MLogP  3.44
XLogP  4.722
HDA  8
HBD  2
Rotatable Bonds  12
TPSA  159.64
RO5 Violation  0