Drug Information

Drug ID:  NPD3759
Drug Name:  
Molecular Formula:  C20H14ClN3O3S
Canonical SMILES:  OC(=O)Cn1c(cc2c1cccc2)C(=Nc1scc(n1)c1ccccc1Cl)O
Standard InCHI:  InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
Standard InCHIKey:  ILNRQFBVVQUOLP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3759

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
Remote Similarity 0.689 NPC249662
Remote Similarity 0.6777 NPC39092
Remote Similarity 0.6748 NPC478030
Remote Similarity 0.6683 NPC158129
Remote Similarity 0.6682 NPC49051
Remote Similarity 0.6667 NPC82370
Remote Similarity 0.6611 NPC315062
Remote Similarity 0.6607 NPC57398
Remote Similarity 0.6598 NPC316411
Remote Similarity 0.659 NPC188104
Remote Similarity 0.6555 NPC192712
Remote Similarity 0.6542 NPC267853
Remote Similarity 0.652 NPC141353
Remote Similarity 0.6515 NPC244897
Remote Similarity 0.6509 NPC134586
Remote Similarity 0.6479 NPC211997
Remote Similarity 0.6462 NPC469938
Remote Similarity 0.6453 NPC79386
Remote Similarity 0.6438 NPC321708
Remote Similarity 0.6432 NPC143325
Remote Similarity 0.6393 NPC238242
Remote Similarity 0.6376 NPC96016
Remote Similarity 0.636 NPC229893
Remote Similarity 0.636 NPC475774
Remote Similarity 0.6356 NPC474916
Remote Similarity 0.6346 NPC322644
Remote Similarity 0.6343 NPC164228
Remote Similarity 0.6341 NPC104712
Remote Similarity 0.6326 NPC248454
Remote Similarity 0.6311 NPC141454
Remote Similarity 0.6307 NPC153467
Remote Similarity 0.6305 NPC295452
Remote Similarity 0.6305 NPC171393
Remote Similarity 0.6301 NPC15102
Remote Similarity 0.629 NPC472289
Remote Similarity 0.6288 NPC138562
Remote Similarity 0.6286 NPC63279
Remote Similarity 0.6283 NPC131887
Remote Similarity 0.6283 NPC102008
Remote Similarity 0.6282 NPC75726
Remote Similarity 0.6282 NPC31385
Remote Similarity 0.6282 NPC110602
Remote Similarity 0.6279 NPC41982
Remote Similarity 0.6271 NPC36405
Remote Similarity 0.6261 NPC122427
Remote Similarity 0.6261 NPC329961
Remote Similarity 0.626 NPC297642
Remote Similarity 0.6255 NPC33949
Remote Similarity 0.625 NPC217372
Remote Similarity 0.625 NPC59269
Remote Similarity 0.625 NPC15573
Remote Similarity 0.625 NPC473178
Remote Similarity 0.625 NPC183662
Remote Similarity 0.6245 NPC472285
Remote Similarity 0.624 NPC103687
Remote Similarity 0.624 NPC132631
Remote Similarity 0.6239 NPC272483
Remote Similarity 0.6221 NPC219336
Remote Similarity 0.622 NPC323198
Remote Similarity 0.622 NPC220852
Remote Similarity 0.6213 NPC251036
Remote Similarity 0.6211 NPC67288
Remote Similarity 0.621 NPC163055
Remote Similarity 0.621 NPC285343
Remote Similarity 0.621 NPC143533
Remote Similarity 0.621 NPC28945
Remote Similarity 0.6204 NPC56618
Remote Similarity 0.6204 NPC300114
Remote Similarity 0.6186 NPC282247
Remote Similarity 0.6184 NPC161108
Remote Similarity 0.6183 NPC314056
Remote Similarity 0.6174 NPC193761
Remote Similarity 0.6172 NPC153400
Remote Similarity 0.6168 NPC476103
Remote Similarity 0.6164 NPC477891
Remote Similarity 0.6164 NPC314394
Remote Similarity 0.6157 NPC130570
Remote Similarity 0.615 NPC195314
Remote Similarity 0.6147 NPC283219
Remote Similarity 0.6147 NPC165599
Remote Similarity 0.6147 NPC126709
Remote Similarity 0.6147 NPC248041
Remote Similarity 0.6147 NPC476098
Remote Similarity 0.6145 NPC177056
Remote Similarity 0.6143 NPC92796
Remote Similarity 0.6143 NPC135141
Remote Similarity 0.614 NPC212213
Remote Similarity 0.6136 NPC48938
Remote Similarity 0.6133 NPC165538
Remote Similarity 0.613 NPC471944
Remote Similarity 0.6122 NPC315822
Remote Similarity 0.6121 NPC473376
Remote Similarity 0.6115 NPC74619
Remote Similarity 0.6114 NPC131718
Remote Similarity 0.6113 NPC478013
Remote Similarity 0.6113 NPC165743
Remote Similarity 0.6111 NPC208060
Remote Similarity 0.6109 NPC207851
Remote Similarity 0.6107 NPC75609
Remote Similarity 0.6107 NPC140284
Remote Similarity 0.6101 NPC64436
Remote Similarity 0.6101 NPC293472
Remote Similarity 0.6101 NPC161242
Remote Similarity 0.61 NPC272174
Remote Similarity 0.61 NPC132642
Remote Similarity 0.6095 NPC129721
Remote Similarity 0.6091 NPC192270
Remote Similarity 0.6085 NPC14877
Remote Similarity 0.6085 NPC475350
Remote Similarity 0.6085 NPC145178
Remote Similarity 0.6083 NPC110500
Remote Similarity 0.6083 NPC149155
Remote Similarity 0.6083 NPC203468
Remote Similarity 0.6081 NPC241025
Remote Similarity 0.608 NPC15801
Remote Similarity 0.6079 NPC276517
Remote Similarity 0.6079 NPC57994
Remote Similarity 0.6079 NPC289299
Remote Similarity 0.6074 NPC473317
Remote Similarity 0.6074 NPC474896
Remote Similarity 0.6073 NPC119006
Remote Similarity 0.607 NPC306376
Remote Similarity 0.6068 NPC244741
Remote Similarity 0.6068 NPC323927
Remote Similarity 0.6064 NPC263937
Remote Similarity 0.6064 NPC94428
Remote Similarity 0.6059 NPC60553
Remote Similarity 0.6056 NPC476118
Remote Similarity 0.6056 NPC8104
Remote Similarity 0.6055 NPC288785
Remote Similarity 0.6055 NPC267885
Remote Similarity 0.6049 NPC31097
Remote Similarity 0.6049 NPC478141
Remote Similarity 0.6048 NPC285469
Remote Similarity 0.6047 NPC24990
Remote Similarity 0.6047 NPC63751
Remote Similarity 0.6045 NPC263485
Remote Similarity 0.6045 NPC91179
Remote Similarity 0.6045 NPC25316
Remote Similarity 0.6045 NPC229160
Remote Similarity 0.6044 NPC83111
Remote Similarity 0.6041 NPC2497
Remote Similarity 0.6036 NPC472119
Remote Similarity 0.6034 NPC211813
Remote Similarity 0.6032 NPC472844
Remote Similarity 0.6032 NPC470730
Remote Similarity 0.6032 NPC477175
Remote Similarity 0.6032 NPC477176
Remote Similarity 0.6032 NPC470729
Remote Similarity 0.6027 NPC145885
Remote Similarity 0.6027 NPC111275
Remote Similarity 0.6027 NPC475534
Remote Similarity 0.6027 NPC476080
Remote Similarity 0.6027 NPC14113
Remote Similarity 0.6027 NPC84827
Remote Similarity 0.6027 NPC472323
Remote Similarity 0.6027 NPC326575
Remote Similarity 0.6025 NPC478157
Remote Similarity 0.6022 NPC478011
Remote Similarity 0.6022 NPC478012
Remote Similarity 0.6019 NPC164664
Remote Similarity 0.6018 NPC144114
Remote Similarity 0.6017 NPC315491
Remote Similarity 0.6017 NPC469589
Remote Similarity 0.6017 NPC45459
Remote Similarity 0.6009 NPC473189
Remote Similarity 0.6009 NPC53144
Remote Similarity 0.6009 NPC224632
Remote Similarity 0.6009 NPC200836
Remote Similarity 0.6008 NPC216221
Remote Similarity 0.6008 NPC477177
Remote Similarity 0.6008 NPC474877
Remote Similarity 0.6008 NPC475859
Remote Similarity 0.6008 NPC94157
Remote Similarity 0.6008 NPC475969
Remote Similarity 0.6 NPC213629
Remote Similarity 0.6 NPC239954
Remote Similarity 0.6 NPC49217
Remote Similarity 0.6 NPC133261
Remote Similarity 0.6 NPC125597
Remote Similarity 0.6 NPC62995
Remote Similarity 0.6 NPC475330
Remote Similarity 0.6 NPC41717
Remote Similarity 0.6 NPC314176
Remote Similarity 0.6 NPC243850
Remote Similarity 0.5992 NPC5145
Remote Similarity 0.5991 NPC159125
Remote Similarity 0.5991 NPC99666
Remote Similarity 0.5984 NPC253987
Remote Similarity 0.5983 NPC472259
Remote Similarity 0.5982 NPC150048
Remote Similarity 0.5982 NPC94752
Remote Similarity 0.5982 NPC62749
Remote Similarity 0.5982 NPC203754
Remote Similarity 0.5981 NPC216713
Remote Similarity 0.5981 NPC102423
Remote Similarity 0.5976 NPC35042
Remote Similarity 0.5974 NPC293917
Remote Similarity 0.5973 NPC174652
Remote Similarity 0.5973 NPC222592

Drug Structure

External Identifiers

TTD   DCL000149
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   122077
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  411.04
ALogP  0.8249
MLogP  2.78
XLogP  5.165
HDA  6
HBD  2
Rotatable Bonds  8
TPSA  115.95
RO5 Violation  1