Drug Information

Drug ID:  NPD1158
Drug Name:  Batabulin Sodium
Molecular Formula:  C13H6F6NO3S.Na
Canonical SMILES:  COc1ccc(cc1F)[N-]S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F.[Na+]
Standard InCHI:  InChI=1S/C13H6F6NO3S.Na/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19;/h2-4H,1H3;/q-1;+1
Standard InCHIKey:  UWPXRVDIKGZQQW-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1158

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 0.7823 NPC264782
Intermediate Similarity 0.7302 NPC226914
Remote Similarity 0.6929 NPC76327
Remote Similarity 0.687 NPC322735
Remote Similarity 0.6855 NPC70201
Remote Similarity 0.6812 NPC315632
Remote Similarity 0.6692 NPC329190
Remote Similarity 0.6667 NPC44836
Remote Similarity 0.6533 NPC476462
Remote Similarity 0.6528 NPC473987
Remote Similarity 0.6515 NPC329358
Remote Similarity 0.6447 NPC260601
Remote Similarity 0.6439 NPC255721
Remote Similarity 0.6395 NPC297584
Remote Similarity 0.6391 NPC9336
Remote Similarity 0.6364 NPC473769
Remote Similarity 0.6357 NPC311660
Remote Similarity 0.6327 NPC208022
Remote Similarity 0.6308 NPC256838
Remote Similarity 0.6277 NPC222982
Remote Similarity 0.625 NPC315257
Remote Similarity 0.625 NPC23837
Remote Similarity 0.625 NPC125306
Remote Similarity 0.6239 NPC124576
Remote Similarity 0.6187 NPC323948
Remote Similarity 0.6154 NPC471314
Remote Similarity 0.6154 NPC471315
Remote Similarity 0.6149 NPC313466
Remote Similarity 0.6144 NPC314113
Remote Similarity 0.6135 NPC306366
Remote Similarity 0.6135 NPC93653
Remote Similarity 0.6118 NPC476475
Remote Similarity 0.6099 NPC321869
Remote Similarity 0.6098 NPC206876
Remote Similarity 0.6065 NPC168750
Remote Similarity 0.6059 NPC473432
Remote Similarity 0.6056 NPC41801
Remote Similarity 0.6049 NPC10875
Remote Similarity 0.6049 NPC10730
Remote Similarity 0.6049 NPC112766
Remote Similarity 0.6048 NPC315403
Remote Similarity 0.6045 NPC186469
Remote Similarity 0.6037 NPC285635
Remote Similarity 0.6015 NPC42383
Remote Similarity 0.6 NPC302546
Remote Similarity 0.6 NPC322283
Remote Similarity 0.6 NPC97811
Remote Similarity 0.5987 NPC473874
Remote Similarity 0.5946 NPC172403
Remote Similarity 0.5944 NPC17388
Remote Similarity 0.5944 NPC289330
Remote Similarity 0.5944 NPC160120
Remote Similarity 0.5944 NPC53596
Remote Similarity 0.5944 NPC471308
Remote Similarity 0.5939 NPC235628
Remote Similarity 0.5939 NPC19023
Remote Similarity 0.5929 NPC303370
Remote Similarity 0.5928 NPC204179
Remote Similarity 0.5923 NPC313918
Remote Similarity 0.592 NPC157213
Remote Similarity 0.592 NPC47422
Remote Similarity 0.5915 NPC70549
Remote Similarity 0.5909 NPC300166
Remote Similarity 0.589 NPC203424
Remote Similarity 0.589 NPC206372
Remote Similarity 0.5887 NPC258992
Remote Similarity 0.5887 NPC43655
Remote Similarity 0.5882 NPC258773
Remote Similarity 0.5882 NPC146530
Remote Similarity 0.5874 NPC43275
Remote Similarity 0.5873 NPC8002
Remote Similarity 0.5873 NPC177844
Remote Similarity 0.5873 NPC99886
Remote Similarity 0.5873 NPC259134
Remote Similarity 0.5871 NPC204156
Remote Similarity 0.587 NPC21890
Remote Similarity 0.5864 NPC219383
Remote Similarity 0.5833 NPC24954
Remote Similarity 0.5833 NPC263835
Remote Similarity 0.5828 NPC26872
Remote Similarity 0.5827 NPC318429
Remote Similarity 0.5827 NPC71853
Remote Similarity 0.5821 NPC474603
Remote Similarity 0.5821 NPC12987
Remote Similarity 0.5818 NPC26850
Remote Similarity 0.5811 NPC250476
Remote Similarity 0.5802 NPC40209
Remote Similarity 0.5794 NPC107135
Remote Similarity 0.5786 NPC26524
Remote Similarity 0.5782 NPC217277
Remote Similarity 0.5782 NPC328267
Remote Similarity 0.5781 NPC321956
Remote Similarity 0.5778 NPC475269
Remote Similarity 0.5771 NPC222592
Remote Similarity 0.5771 NPC168486
Remote Similarity 0.5764 NPC256369
Remote Similarity 0.5749 NPC231862
Remote Similarity 0.574 NPC299582
Remote Similarity 0.574 NPC70172
Remote Similarity 0.5735 NPC113457
Remote Similarity 0.5724 NPC321133
Remote Similarity 0.5714 NPC315498
Remote Similarity 0.5714 NPC177404
Remote Similarity 0.5714 NPC230942
Remote Similarity 0.5714 NPC297532
Remote Similarity 0.5704 NPC241224
Remote Similarity 0.5703 NPC277758
Remote Similarity 0.5693 NPC35543
Remote Similarity 0.5692 NPC16649
Remote Similarity 0.5692 NPC471581
Remote Similarity 0.5692 NPC114325
Remote Similarity 0.5685 NPC83279
Remote Similarity 0.5683 NPC95977
Remote Similarity 0.5682 NPC175298
Remote Similarity 0.5676 NPC211218
Remote Similarity 0.5667 NPC218323
Remote Similarity 0.5652 NPC75440
Remote Similarity 0.5652 NPC201959
Remote Similarity 0.5652 NPC309982
Remote Similarity 0.5652 NPC245115
Remote Similarity 0.5649 NPC266425
Remote Similarity 0.5649 NPC91615
Remote Similarity 0.5646 NPC211992
Remote Similarity 0.5641 NPC307682
Remote Similarity 0.5641 NPC416184
Remote Similarity 0.564 NPC477888
Remote Similarity 0.5639 NPC100870
Remote Similarity 0.5638 NPC325013
Remote Similarity 0.5638 NPC62101
Remote Similarity 0.5638 NPC95733
Remote Similarity 0.5633 NPC314682
Remote Similarity 0.5625 NPC120075
Remote Similarity 0.5621 NPC57105
Remote Similarity 0.562 NPC41594
Remote Similarity 0.5614 NPC314861
Remote Similarity 0.5612 NPC82016
Remote Similarity 0.5612 NPC474272
Remote Similarity 0.5605 NPC471316
Remote Similarity 0.5604 NPC471593
Remote Similarity 0.5604 NPC134079
Remote Similarity 0.56 NPC290069
Remote Similarity 0.56 NPC29477
Remote Similarity 0.56 NPC168153

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  370.00
ALogP  1.8899
MLogP  1.68
XLogP  3.024
HDA  3
HBD  0
Rotatable Bonds  11
TPSA  51.75
RO5 Violation  0