Drug Information

Drug ID:  NPD1557
Drug Name:  KC-399
Molecular Formula:  C15H13F2N3O3S
Canonical SMILES:  N#CCCN=C(C1=CC(CF)(CF)Oc2c1cc(cc2)N(=O)=O)S
Standard InCHI:  InChI=1S/C15H13F2N3O3S/c16-8-15(9-17)7-12(14(24)19-5-1-4-18)11-6-10(20(21)22)2-3-13(11)23-15/h2-3,6-7H,1,5,8-9H2,(H,19,24)
Standard InCHIKey:  LKUDLWNQCZSCQW-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1557

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 0.6845 NPC40209
Remote Similarity 0.6805 NPC219383
Remote Similarity 0.6757 NPC264782
Remote Similarity 0.6667 NPC306366
Remote Similarity 0.6648 NPC204179
Remote Similarity 0.6571 NPC231862
Remote Similarity 0.6534 NPC57105
Remote Similarity 0.6522 NPC288305
Remote Similarity 0.6452 NPC471308
Remote Similarity 0.6452 NPC53596
Remote Similarity 0.6452 NPC17388
Remote Similarity 0.6452 NPC160120
Remote Similarity 0.6452 NPC289330
Remote Similarity 0.6447 NPC222982
Remote Similarity 0.6441 NPC177404
Remote Similarity 0.6433 NPC471315
Remote Similarity 0.6433 NPC471314
Remote Similarity 0.6425 NPC314861
Remote Similarity 0.6424 NPC166667
Remote Similarity 0.6424 NPC322735
Remote Similarity 0.642 NPC313466
Remote Similarity 0.6407 NPC314113
Remote Similarity 0.6392 NPC315632
Remote Similarity 0.638 NPC208022
Remote Similarity 0.6351 NPC44836
Remote Similarity 0.6346 NPC263835
Remote Similarity 0.6341 NPC297584
Remote Similarity 0.6319 NPC310894
Remote Similarity 0.6307 NPC315257
Remote Similarity 0.6307 NPC10875
Remote Similarity 0.6307 NPC10730
Remote Similarity 0.629 NPC222592
Remote Similarity 0.629 NPC168486
Remote Similarity 0.6282 NPC43275
Remote Similarity 0.6275 NPC329190
Remote Similarity 0.6242 NPC186469
Remote Similarity 0.6237 NPC316161
Remote Similarity 0.6225 NPC329358
Remote Similarity 0.6212 NPC111492
Remote Similarity 0.6205 NPC470023
Remote Similarity 0.6194 NPC258992
Remote Similarity 0.6188 NPC70172
Remote Similarity 0.6183 NPC315631
Remote Similarity 0.6178 NPC256369
Remote Similarity 0.6173 NPC470021
Remote Similarity 0.6167 NPC230942
Remote Similarity 0.6167 NPC315498
Remote Similarity 0.6159 NPC473987
Remote Similarity 0.6158 NPC471561
Remote Similarity 0.6145 NPC105541
Remote Similarity 0.6138 NPC469831
Remote Similarity 0.6133 NPC76327
Remote Similarity 0.6122 NPC108847
Remote Similarity 0.6118 NPC189724
Remote Similarity 0.6118 NPC83289
Remote Similarity 0.6118 NPC212850
Remote Similarity 0.6111 NPC235628
Remote Similarity 0.6107 NPC475269
Remote Similarity 0.6104 NPC26524
Remote Similarity 0.6102 NPC26872
Remote Similarity 0.6098 NPC283079
Remote Similarity 0.6094 NPC66083
Remote Similarity 0.6093 NPC309982
Remote Similarity 0.6084 NPC471953
Remote Similarity 0.6082 NPC475411
Remote Similarity 0.6077 NPC72291
Remote Similarity 0.6073 NPC313886
Remote Similarity 0.6071 NPC159589
Remote Similarity 0.6066 NPC127362
Remote Similarity 0.6053 NPC176127
Remote Similarity 0.6051 NPC323948
Remote Similarity 0.6049 NPC325013
Remote Similarity 0.6043 NPC168153
Remote Similarity 0.6043 NPC288943
Remote Similarity 0.6034 NPC473769
Remote Similarity 0.6032 NPC265383
Remote Similarity 0.6026 NPC303370
Remote Similarity 0.6023 NPC298821
Remote Similarity 0.6022 NPC93653
Remote Similarity 0.6019 NPC471532
Remote Similarity 0.6012 NPC29477
Remote Similarity 0.6012 NPC323798
Remote Similarity 0.6011 NPC474902
Remote Similarity 0.601 NPC232872
Remote Similarity 0.6 NPC260118
Remote Similarity 0.6 NPC26850
Remote Similarity 0.5989 NPC475983
Remote Similarity 0.5988 NPC476462
Remote Similarity 0.5988 NPC93882
Remote Similarity 0.5988 NPC130595
Remote Similarity 0.5988 NPC328267
Remote Similarity 0.5988 NPC211218
Remote Similarity 0.5987 NPC97811
Remote Similarity 0.5987 NPC146530
Remote Similarity 0.5977 NPC247298
Remote Similarity 0.5975 NPC321869
Remote Similarity 0.5974 NPC166837
Remote Similarity 0.5969 NPC311936
Remote Similarity 0.5969 NPC192939
Remote Similarity 0.5969 NPC215747
Remote Similarity 0.5968 NPC85482
Remote Similarity 0.5955 NPC184161
Remote Similarity 0.5952 NPC285078
Remote Similarity 0.5952 NPC6854
Remote Similarity 0.5952 NPC313737
Remote Similarity 0.5951 NPC95733
Remote Similarity 0.5951 NPC62101
Remote Similarity 0.5938 NPC119579
Remote Similarity 0.5938 NPC469829
Remote Similarity 0.5938 NPC41801
Remote Similarity 0.592 NPC260601
Remote Similarity 0.5918 NPC95755
Remote Similarity 0.5917 NPC317872
Remote Similarity 0.5917 NPC218530
Remote Similarity 0.5914 NPC477888
Remote Similarity 0.5909 NPC245974
Remote Similarity 0.5909 NPC226914
Remote Similarity 0.5907 NPC28425
Remote Similarity 0.5906 NPC471316
Remote Similarity 0.5905 NPC471531
Remote Similarity 0.5904 NPC471321
Remote Similarity 0.5904 NPC471306
Remote Similarity 0.5896 NPC123761
Remote Similarity 0.5895 NPC472168
Remote Similarity 0.5894 NPC42383
Remote Similarity 0.5893 NPC274732
Remote Similarity 0.5893 NPC470392
Remote Similarity 0.5892 NPC238430
Remote Similarity 0.5886 NPC147957
Remote Similarity 0.5885 NPC471785
Remote Similarity 0.5882 NPC153690
Remote Similarity 0.5879 NPC301713
Remote Similarity 0.5873 NPC8467
Remote Similarity 0.5873 NPC473432
Remote Similarity 0.5872 NPC36434
Remote Similarity 0.5871 NPC21890
Remote Similarity 0.587 NPC118511
Remote Similarity 0.5868 NPC231382
Remote Similarity 0.5864 NPC211992
Remote Similarity 0.586 NPC118202
Remote Similarity 0.5852 NPC97282
Remote Similarity 0.5851 NPC225381
Remote Similarity 0.5848 NPC126637
Remote Similarity 0.5846 NPC180253
Remote Similarity 0.5846 NPC69213
Remote Similarity 0.5846 NPC219170
Remote Similarity 0.5846 NPC469830
Remote Similarity 0.5845 NPC201697
Remote Similarity 0.5842 NPC283152
Remote Similarity 0.5842 NPC285941
Remote Similarity 0.5839 NPC321133
Remote Similarity 0.5833 NPC308885
Remote Similarity 0.5833 NPC476570
Remote Similarity 0.5833 NPC162484
Remote Similarity 0.5833 NPC255550
Remote Similarity 0.5825 NPC276060
Remote Similarity 0.5818 NPC250476
Remote Similarity 0.5817 NPC476651
Remote Similarity 0.5813 NPC214368
Remote Similarity 0.5813 NPC5932
Remote Similarity 0.581 NPC258222
Remote Similarity 0.581 NPC109968
Remote Similarity 0.5806 NPC106141
Remote Similarity 0.5806 NPC19555
Remote Similarity 0.5805 NPC474128
Remote Similarity 0.5805 NPC470090
Remote Similarity 0.5803 NPC98197
Remote Similarity 0.5802 NPC83279
Remote Similarity 0.5802 NPC318357
Remote Similarity 0.58 NPC13880
Remote Similarity 0.5798 NPC83241
Remote Similarity 0.5795 NPC61350
Remote Similarity 0.5793 NPC217277
Remote Similarity 0.5789 NPC139891
Remote Similarity 0.5787 NPC296742
Remote Similarity 0.5787 NPC112676
Remote Similarity 0.5787 NPC471593
Remote Similarity 0.5786 NPC82963
Remote Similarity 0.5784 NPC139506
Remote Similarity 0.5784 NPC292143
Remote Similarity 0.5779 NPC203972
Remote Similarity 0.5774 NPC314473
Remote Similarity 0.5773 NPC84478
Remote Similarity 0.5771 NPC267928
Remote Similarity 0.5769 NPC112766
Remote Similarity 0.5765 NPC169766
Remote Similarity 0.5763 NPC313414
Remote Similarity 0.5763 NPC9373
Remote Similarity 0.5762 NPC48353
Remote Similarity 0.5759 NPC9475
Remote Similarity 0.5759 NPC205652
Remote Similarity 0.5758 NPC28510
Remote Similarity 0.5755 NPC470002
Remote Similarity 0.5755 NPC470001
Remote Similarity 0.5753 NPC24954
Remote Similarity 0.5752 NPC326801
Remote Similarity 0.5751 NPC470474
Remote Similarity 0.575 NPC38458
Remote Similarity 0.575 NPC311737
Remote Similarity 0.5749 NPC172403

Drug Structure

External Identifiers

TTD   DIB006432
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  353.06
ALogP  1.8785
MLogP  2.12
XLogP  3.043
HDA  2
HBD  0
Rotatable Bonds  10
TPSA  127.32
RO5 Violation  0