Drug Information

Drug ID:  NPD1160
Drug Name:  Batabulin
Molecular Formula:  C13H7F6NO3S
Canonical SMILES:  COc1ccc(cc1F)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F
Standard InCHI:  InChI=1S/C13H7F6NO3S/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/h2-4,20H,1H3
Standard InCHIKey:  ROZCIVXTLACYNY-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1160

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 0.7638 NPC264782
Intermediate Similarity 0.754 NPC226914
Intermediate Similarity 0.7097 NPC70201
Remote Similarity 0.6769 NPC76327
Remote Similarity 0.6716 NPC322735
Remote Similarity 0.6667 NPC315632
Remote Similarity 0.6589 NPC311660
Remote Similarity 0.6544 NPC329190
Remote Similarity 0.6538 NPC256838
Remote Similarity 0.6515 NPC44836
Remote Similarity 0.6496 NPC222982
Remote Similarity 0.6419 NPC208022
Remote Similarity 0.6405 NPC476462
Remote Similarity 0.6395 NPC473987
Remote Similarity 0.637 NPC329358
Remote Similarity 0.6323 NPC260601
Remote Similarity 0.6316 NPC476475
Remote Similarity 0.6296 NPC255721
Remote Similarity 0.629 NPC315403
Remote Similarity 0.6269 NPC186469
Remote Similarity 0.6267 NPC297584
Remote Similarity 0.625 NPC9336
Remote Similarity 0.6242 NPC473769
Remote Similarity 0.6241 NPC42383
Remote Similarity 0.6235 NPC473432
Remote Similarity 0.6222 NPC97811
Remote Similarity 0.6188 NPC322283
Remote Similarity 0.6135 NPC315257
Remote Similarity 0.6129 NPC43655
Remote Similarity 0.6098 NPC23837
Remote Similarity 0.6098 NPC125306
Remote Similarity 0.6087 NPC21890
Remote Similarity 0.6083 NPC124576
Remote Similarity 0.6074 NPC206372
Remote Similarity 0.6074 NPC203424
Remote Similarity 0.6056 NPC323948
Remote Similarity 0.6032 NPC107135
Remote Similarity 0.6027 NPC471315
Remote Similarity 0.6027 NPC471314
Remote Similarity 0.6026 NPC314113
Remote Similarity 0.6026 NPC313466
Remote Similarity 0.6024 NPC93653
Remote Similarity 0.6024 NPC306366
Remote Similarity 0.6 NPC26524
Remote Similarity 0.5986 NPC328267
Remote Similarity 0.5986 NPC217277
Remote Similarity 0.5972 NPC321869
Remote Similarity 0.5952 NPC206876
Remote Similarity 0.5949 NPC168750
Remote Similarity 0.5939 NPC10875
Remote Similarity 0.5939 NPC112766
Remote Similarity 0.5939 NPC10730
Remote Similarity 0.5931 NPC41801
Remote Similarity 0.5928 NPC285635
Remote Similarity 0.5875 NPC473874
Remote Similarity 0.5859 NPC302546
Remote Similarity 0.585 NPC211992
Remote Similarity 0.5844 NPC91615
Remote Similarity 0.5833 NPC120075
Remote Similarity 0.5833 NPC235628
Remote Similarity 0.5833 NPC19023
Remote Similarity 0.5828 NPC172403
Remote Similarity 0.5824 NPC204179
Remote Similarity 0.5822 NPC53596
Remote Similarity 0.5822 NPC471308
Remote Similarity 0.5822 NPC160120
Remote Similarity 0.5822 NPC17388
Remote Similarity 0.5822 NPC289330
Remote Similarity 0.5808 NPC70549
Remote Similarity 0.5804 NPC303370
Remote Similarity 0.5789 NPC313918
Remote Similarity 0.5782 NPC318357
Remote Similarity 0.5781 NPC47422
Remote Similarity 0.5781 NPC157213
Remote Similarity 0.578 NPC258773
Remote Similarity 0.5778 NPC300166
Remote Similarity 0.5769 NPC237227
Remote Similarity 0.5764 NPC258992
Remote Similarity 0.5759 NPC204156
Remote Similarity 0.5758 NPC219383
Remote Similarity 0.5755 NPC146530
Remote Similarity 0.5753 NPC43275
Remote Similarity 0.5747 NPC73280
Remote Similarity 0.5736 NPC259134
Remote Similarity 0.5736 NPC99886
Remote Similarity 0.5736 NPC8002
Remote Similarity 0.5736 NPC177844
Remote Similarity 0.5731 NPC24954
Remote Similarity 0.5731 NPC313375
Remote Similarity 0.5731 NPC314725
Remote Similarity 0.5723 NPC26872
Remote Similarity 0.5714 NPC263835
Remote Similarity 0.5714 NPC26850
Remote Similarity 0.5698 NPC469831
Remote Similarity 0.5697 NPC40209
Remote Similarity 0.5695 NPC250476
Remote Similarity 0.5693 NPC12987
Remote Similarity 0.5693 NPC474603
Remote Similarity 0.5692 NPC71853
Remote Similarity 0.5692 NPC318429
Remote Similarity 0.5686 NPC471321
Remote Similarity 0.5686 NPC471306
Remote Similarity 0.5674 NPC222592
Remote Similarity 0.5674 NPC168486
Remote Similarity 0.5667 NPC226794
Remote Similarity 0.5665 NPC208280
Remote Similarity 0.5663 NPC13397
Remote Similarity 0.5652 NPC475269
Remote Similarity 0.5649 NPC321956
Remote Similarity 0.5647 NPC231862
Remote Similarity 0.5646 NPC256369
Remote Similarity 0.5641 NPC160692
Remote Similarity 0.564 NPC299582
Remote Similarity 0.564 NPC70172
Remote Similarity 0.5633 NPC316574
Remote Similarity 0.5614 NPC230942
Remote Similarity 0.5614 NPC177404
Remote Similarity 0.5614 NPC315498
Remote Similarity 0.5612 NPC113457
Remote Similarity 0.5611 NPC176127
Remote Similarity 0.5608 NPC321133
Remote Similarity 0.5607 NPC471652
Remote Similarity 0.56 NPC310894
Remote Similarity 0.56 NPC298486

Drug Structure

External Identifiers

TTD   DIB012320
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  371.01
ALogP  1.8899
MLogP  1.68
XLogP  2.912
HDA  3
HBD  1
Rotatable Bonds  11
TPSA  63.78
RO5 Violation  0