Drug Information

Drug ID:  NPD9549
Drug Name:  JNJ-26489112
Molecular Formula:  C9H11ClN2O4S
Canonical SMILES:  Clc1ccc2c(c1)OC[C@@H](O2)CNS(=O)(=O)N
Standard InCHI:  InChI=1S/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/t7-/m0/s1
Standard InCHIKey:  KXSAIQPPGSSNKX-ZETCQYMHSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9549

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 0.7111 NPC205213
Intermediate Similarity 0.7008 NPC41594
Remote Similarity 0.6855 NPC313918
Remote Similarity 0.6815 NPC161768
Remote Similarity 0.6807 NPC206876
Remote Similarity 0.68 NPC314803
Remote Similarity 0.6794 NPC95977
Remote Similarity 0.6642 NPC204617
Remote Similarity 0.6639 NPC318429
Remote Similarity 0.6569 NPC120075
Remote Similarity 0.6503 NPC320242
Remote Similarity 0.6503 NPC136112
Remote Similarity 0.6503 NPC141739
Remote Similarity 0.6449 NPC9248
Remote Similarity 0.6439 NPC258171
Remote Similarity 0.6417 NPC125306
Remote Similarity 0.6415 NPC206372
Remote Similarity 0.6415 NPC203424
Remote Similarity 0.6403 NPC228907
Remote Similarity 0.6397 NPC26524
Remote Similarity 0.6364 NPC255253
Remote Similarity 0.6351 NPC247018
Remote Similarity 0.6351 NPC307123
Remote Similarity 0.6351 NPC97870
Remote Similarity 0.6349 NPC114325
Remote Similarity 0.6338 NPC211992
Remote Similarity 0.6294 NPC298486
Remote Similarity 0.6288 NPC42383
Remote Similarity 0.6284 NPC329595
Remote Similarity 0.6284 NPC326599
Remote Similarity 0.6279 NPC132725
Remote Similarity 0.625 NPC328267
Remote Similarity 0.625 NPC13020
Remote Similarity 0.625 NPC140359
Remote Similarity 0.625 NPC55300
Remote Similarity 0.6218 NPC473874
Remote Similarity 0.6204 NPC165646
Remote Similarity 0.6194 NPC186469
Remote Similarity 0.6183 NPC310905
Remote Similarity 0.6183 NPC12714
Remote Similarity 0.6181 NPC151237
Remote Similarity 0.6181 NPC27198
Remote Similarity 0.6165 NPC17537
Remote Similarity 0.6154 NPC276195
Remote Similarity 0.6148 NPC23837
Remote Similarity 0.6148 NPC97811
Remote Similarity 0.6144 NPC318591
Remote Similarity 0.6144 NPC231163
Remote Similarity 0.6134 NPC124576
Remote Similarity 0.6133 NPC193334
Remote Similarity 0.6131 NPC245552
Remote Similarity 0.6115 NPC142319
Remote Similarity 0.6101 NPC277857
Remote Similarity 0.6101 NPC115144
Remote Similarity 0.6096 NPC105513
Remote Similarity 0.6096 NPC25817
Remote Similarity 0.6096 NPC235370
Remote Similarity 0.6096 NPC221090
Remote Similarity 0.6093 NPC66643
Remote Similarity 0.6093 NPC273984
Remote Similarity 0.609 NPC292792
Remote Similarity 0.6078 NPC469808
Remote Similarity 0.6074 NPC194034
Remote Similarity 0.6074 NPC227894
Remote Similarity 0.6071 NPC162294
Remote Similarity 0.6069 NPC71090
Remote Similarity 0.6069 NPC152722
Remote Similarity 0.6069 NPC261661
Remote Similarity 0.6067 NPC477804
Remote Similarity 0.6058 NPC46844
Remote Similarity 0.6056 NPC159916
Remote Similarity 0.6045 NPC307875
Remote Similarity 0.6043 NPC303522
Remote Similarity 0.6042 NPC267064
Remote Similarity 0.6042 NPC318357
Remote Similarity 0.6027 NPC192810
Remote Similarity 0.6027 NPC217854
Remote Similarity 0.6027 NPC279379
Remote Similarity 0.6016 NPC38459
Remote Similarity 0.6016 NPC33756
Remote Similarity 0.6014 NPC37858
Remote Similarity 0.6014 NPC298845
Remote Similarity 0.6014 NPC21890
Remote Similarity 0.6013 NPC209195
Remote Similarity 0.6013 NPC13826
Remote Similarity 0.6 NPC221301
Remote Similarity 0.6 NPC290451
Remote Similarity 0.6 NPC127389
Remote Similarity 0.6 NPC232654
Remote Similarity 0.5987 NPC160692
Remote Similarity 0.5986 NPC114901
Remote Similarity 0.5986 NPC94276
Remote Similarity 0.5986 NPC293701
Remote Similarity 0.5986 NPC109822
Remote Similarity 0.5986 NPC48990
Remote Similarity 0.5973 NPC186898
Remote Similarity 0.5973 NPC37074
Remote Similarity 0.5973 NPC291847
Remote Similarity 0.597 NPC283546
Remote Similarity 0.5954 NPC95755
Remote Similarity 0.5948 NPC274441
Remote Similarity 0.5946 NPC194519
Remote Similarity 0.5944 NPC474214
Remote Similarity 0.5944 NPC277460
Remote Similarity 0.5944 NPC124916
Remote Similarity 0.5942 NPC179309
Remote Similarity 0.5942 NPC137685
Remote Similarity 0.594 NPC51633
Remote Similarity 0.5939 NPC150670
Remote Similarity 0.5933 NPC302378
Remote Similarity 0.5933 NPC72529
Remote Similarity 0.5933 NPC247146
Remote Similarity 0.5933 NPC31707
Remote Similarity 0.5931 NPC199023
Remote Similarity 0.5931 NPC183262
Remote Similarity 0.5931 NPC472596
Remote Similarity 0.5929 NPC165106
Remote Similarity 0.5924 NPC323204
Remote Similarity 0.5924 NPC204546
Remote Similarity 0.5921 NPC471953
Remote Similarity 0.5918 NPC21238
Remote Similarity 0.5915 NPC9341
Remote Similarity 0.5915 NPC81067
Remote Similarity 0.5915 NPC264379
Remote Similarity 0.5909 NPC471576
Remote Similarity 0.5906 NPC178284
Remote Similarity 0.5906 NPC469622
Remote Similarity 0.5906 NPC171533
Remote Similarity 0.5906 NPC302546
Remote Similarity 0.5906 NPC191037
Remote Similarity 0.5906 NPC58607
Remote Similarity 0.5906 NPC189589
Remote Similarity 0.5903 NPC256369
Remote Similarity 0.5903 NPC474320
Remote Similarity 0.5903 NPC214289
Remote Similarity 0.5899 NPC78918
Remote Similarity 0.5899 NPC139617
Remote Similarity 0.5897 NPC299583
Remote Similarity 0.5896 NPC192596
Remote Similarity 0.5894 NPC248355
Remote Similarity 0.5894 NPC262641
Remote Similarity 0.5894 NPC166040
Remote Similarity 0.5894 NPC5851
Remote Similarity 0.5894 NPC26653
Remote Similarity 0.5894 NPC86030
Remote Similarity 0.5894 NPC270849
Remote Similarity 0.589 NPC57268
Remote Similarity 0.589 NPC216929
Remote Similarity 0.589 NPC193484
Remote Similarity 0.589 NPC126935
Remote Similarity 0.589 NPC312713
Remote Similarity 0.589 NPC65933
Remote Similarity 0.589 NPC14287
Remote Similarity 0.589 NPC172676
Remote Similarity 0.5882 NPC326801
Remote Similarity 0.5878 NPC74478
Remote Similarity 0.5878 NPC272463
Remote Similarity 0.5874 NPC76915
Remote Similarity 0.5874 NPC151617
Remote Similarity 0.5874 NPC86947
Remote Similarity 0.587 NPC7097
Remote Similarity 0.587 NPC36108
Remote Similarity 0.587 NPC246358
Remote Similarity 0.587 NPC233731
Remote Similarity 0.587 NPC127326
Remote Similarity 0.5867 NPC98745
Remote Similarity 0.5867 NPC198798
Remote Similarity 0.5867 NPC111247
Remote Similarity 0.5867 NPC41706
Remote Similarity 0.5867 NPC118787
Remote Similarity 0.5867 NPC292056
Remote Similarity 0.5867 NPC147821
Remote Similarity 0.5867 NPC183181
Remote Similarity 0.5867 NPC474119
Remote Similarity 0.5867 NPC163332
Remote Similarity 0.5867 NPC319625
Remote Similarity 0.5862 NPC469708
Remote Similarity 0.5862 NPC263835
Remote Similarity 0.5862 NPC60589
Remote Similarity 0.5857 NPC115379
Remote Similarity 0.5855 NPC60756
Remote Similarity 0.5855 NPC80600
Remote Similarity 0.5855 NPC472024
Remote Similarity 0.5852 NPC38079
Remote Similarity 0.5852 NPC108875
Remote Similarity 0.585 NPC90577
Remote Similarity 0.5849 NPC142803
Remote Similarity 0.5845 NPC473264
Remote Similarity 0.5845 NPC475815
Remote Similarity 0.5845 NPC47194
Remote Similarity 0.5844 NPC284855
Remote Similarity 0.5844 NPC282477
Remote Similarity 0.5839 NPC124712
Remote Similarity 0.5833 NPC253429
Remote Similarity 0.5833 NPC41473
Remote Similarity 0.5833 NPC71186
Remote Similarity 0.5833 NPC204848
Remote Similarity 0.5833 NPC255675
Remote Similarity 0.5833 NPC474040
Remote Similarity 0.5833 NPC312770

Drug Structure

External Identifiers

TTD   DIB010995
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  278.01
ALogP  -1.0389
MLogP  1.57
XLogP  -0.023
HDA  4
HBD  2
Rotatable Bonds  5
TPSA  99.03
RO5 Violation  0