Drug Information

Drug ID:  NPD423
Drug Name:  PRO-2000
Molecular Formula:  C10H8O3S
Canonical SMILES:  [O-]S(=O)(=O)c1ccc2c(c1)cccc2
Standard InCHI:  InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1
Standard InCHIKey:  KVBGVZZKJNLNJU-UHFFFAOYSA-M
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD423

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 0.7564 NPC291066
Intermediate Similarity 0.7349 NPC212463
Intermediate Similarity 0.7308 NPC71009
Intermediate Similarity 0.7294 NPC302129
Intermediate Similarity 0.7284 NPC181786
Intermediate Similarity 0.7215 NPC113670
Intermediate Similarity 0.7195 NPC246822
Intermediate Similarity 0.7195 NPC139416
Intermediate Similarity 0.7195 NPC213570
Intermediate Similarity 0.7108 NPC72670
Intermediate Similarity 0.7108 NPC251490
Intermediate Similarity 0.7108 NPC263385
Intermediate Similarity 0.7037 NPC36440
Intermediate Similarity 0.7024 NPC135433
Intermediate Similarity 0.7024 NPC226999
Intermediate Similarity 0.7024 NPC280135
Intermediate Similarity 0.7024 NPC193578
Intermediate Similarity 0.7024 NPC87099
Intermediate Similarity 0.7024 NPC158028
Intermediate Similarity 0.7024 NPC39799
Intermediate Similarity 0.7024 NPC1008
Remote Similarity 0.6962 NPC310758
Remote Similarity 0.6962 NPC246588
Remote Similarity 0.6962 NPC238023
Remote Similarity 0.6951 NPC267443
Remote Similarity 0.6941 NPC1901
Remote Similarity 0.6923 NPC36357
Remote Similarity 0.6923 NPC114327
Remote Similarity 0.6875 NPC66517
Remote Similarity 0.6875 NPC22786
Remote Similarity 0.686 NPC258492
Remote Similarity 0.686 NPC96835
Remote Similarity 0.679 NPC21211
Remote Similarity 0.6786 NPC5324
Remote Similarity 0.6786 NPC473206
Remote Similarity 0.6782 NPC307195
Remote Similarity 0.6707 NPC155172
Remote Similarity 0.6702 NPC148231
Remote Similarity 0.6667 NPC200745
Remote Similarity 0.6667 NPC198841
Remote Similarity 0.6582 NPC212114
Remote Similarity 0.6582 NPC65873
Remote Similarity 0.6582 NPC120441
Remote Similarity 0.6582 NPC300345
Remote Similarity 0.6556 NPC255345
Remote Similarity 0.6556 NPC66270
Remote Similarity 0.6556 NPC245896
Remote Similarity 0.6552 NPC54269
Remote Similarity 0.6548 NPC6107
Remote Similarity 0.6543 NPC135924
Remote Similarity 0.6543 NPC45255
Remote Similarity 0.6538 NPC149436
Remote Similarity 0.6484 NPC159661
Remote Similarity 0.6463 NPC29680
Remote Similarity 0.6456 NPC269586
Remote Similarity 0.6436 NPC317400
Remote Similarity 0.6429 NPC289915
Remote Similarity 0.6429 NPC113837
Remote Similarity 0.6413 NPC315216
Remote Similarity 0.6413 NPC50063
Remote Similarity 0.6395 NPC200936
Remote Similarity 0.6386 NPC88566
Remote Similarity 0.6386 NPC22627
Remote Similarity 0.6353 NPC52330
Remote Similarity 0.6341 NPC248705
Remote Similarity 0.6341 NPC150196
Remote Similarity 0.6341 NPC210849
Remote Similarity 0.6341 NPC54368
Remote Similarity 0.6329 NPC277704
Remote Similarity 0.631 NPC32312
Remote Similarity 0.631 NPC198023
Remote Similarity 0.631 NPC264470
Remote Similarity 0.6296 NPC8235
Remote Similarity 0.6264 NPC249018
Remote Similarity 0.6264 NPC3190
Remote Similarity 0.6235 NPC178527
Remote Similarity 0.622 NPC147062
Remote Similarity 0.622 NPC169110
Remote Similarity 0.6211 NPC125549
Remote Similarity 0.619 NPC45756
Remote Similarity 0.619 NPC50266
Remote Similarity 0.6154 NPC35599
Remote Similarity 0.6148 NPC328590
Remote Similarity 0.6129 NPC272260
Remote Similarity 0.6098 NPC64270
Remote Similarity 0.6092 NPC22760
Remote Similarity 0.6087 NPC9796
Remote Similarity 0.6087 NPC179726
Remote Similarity 0.6042 NPC215008
Remote Similarity 0.6024 NPC147578
Remote Similarity 0.6023 NPC297358
Remote Similarity 0.6 NPC244738
Remote Similarity 0.6 NPC325709
Remote Similarity 0.6 NPC199567
Remote Similarity 0.6 NPC242628
Remote Similarity 0.6 NPC418308
Remote Similarity 0.6 NPC113307
Remote Similarity 0.5979 NPC133162
Remote Similarity 0.5979 NPC95429
Remote Similarity 0.5978 NPC110264
Remote Similarity 0.5976 NPC469807
Remote Similarity 0.5957 NPC151405
Remote Similarity 0.5957 NPC139901
Remote Similarity 0.5952 NPC200624
Remote Similarity 0.5941 NPC19256
Remote Similarity 0.5941 NPC277277
Remote Similarity 0.5938 NPC73637
Remote Similarity 0.5938 NPC121478
Remote Similarity 0.5909 NPC82770
Remote Similarity 0.5909 NPC311343
Remote Similarity 0.5909 NPC239931
Remote Similarity 0.5909 NPC78954
Remote Similarity 0.59 NPC267262
Remote Similarity 0.5897 NPC476440
Remote Similarity 0.5895 NPC184030
Remote Similarity 0.5895 NPC71664
Remote Similarity 0.5895 NPC164449
Remote Similarity 0.5895 NPC95868
Remote Similarity 0.5895 NPC477703
Remote Similarity 0.5889 NPC74458
Remote Similarity 0.5889 NPC208302
Remote Similarity 0.5889 NPC155429
Remote Similarity 0.5882 NPC103346
Remote Similarity 0.5876 NPC273758
Remote Similarity 0.5865 NPC172925
Remote Similarity 0.5851 NPC67863
Remote Similarity 0.5843 NPC16190
Remote Similarity 0.5843 NPC169222
Remote Similarity 0.5843 NPC235059
Remote Similarity 0.5843 NPC98880
Remote Similarity 0.5833 NPC12936
Remote Similarity 0.5833 NPC273033
Remote Similarity 0.5825 NPC128645
Remote Similarity 0.5824 NPC271437
Remote Similarity 0.5824 NPC285679
Remote Similarity 0.5816 NPC267704
Remote Similarity 0.58 NPC43945
Remote Similarity 0.5784 NPC26224
Remote Similarity 0.5778 NPC229235
Remote Similarity 0.5778 NPC95289
Remote Similarity 0.5773 NPC475199
Remote Similarity 0.5773 NPC283012
Remote Similarity 0.5769 NPC289883
Remote Similarity 0.5761 NPC108218
Remote Similarity 0.5761 NPC208075
Remote Similarity 0.5761 NPC299134
Remote Similarity 0.5758 NPC99482
Remote Similarity 0.5758 NPC123476
Remote Similarity 0.5758 NPC475710
Remote Similarity 0.5745 NPC298023
Remote Similarity 0.5743 NPC157778
Remote Similarity 0.5741 NPC328793
Remote Similarity 0.5729 NPC328178
Remote Similarity 0.5714 NPC172984
Remote Similarity 0.5714 NPC39600
Remote Similarity 0.5714 NPC104070
Remote Similarity 0.5714 NPC472880
Remote Similarity 0.5714 NPC208183
Remote Similarity 0.5714 NPC326200
Remote Similarity 0.5714 NPC243289
Remote Similarity 0.5701 NPC49994
Remote Similarity 0.5699 NPC32203
Remote Similarity 0.5699 NPC206800
Remote Similarity 0.5699 NPC189371
Remote Similarity 0.5686 NPC298115
Remote Similarity 0.5684 NPC224544
Remote Similarity 0.5684 NPC103488
Remote Similarity 0.5673 NPC59677
Remote Similarity 0.5673 NPC108800
Remote Similarity 0.567 NPC165212
Remote Similarity 0.566 NPC21959
Remote Similarity 0.5648 NPC323726
Remote Similarity 0.5644 NPC69057
Remote Similarity 0.5644 NPC43655
Remote Similarity 0.5644 NPC60408
Remote Similarity 0.5638 NPC175393
Remote Similarity 0.5631 NPC173413
Remote Similarity 0.5625 NPC300205
Remote Similarity 0.5625 NPC170484

Drug Structure

External Identifiers

TTD   DIB006554
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  207.01
ALogP  -1.2193
MLogP  2.12
XLogP  3.102
HDA  3
HBD  0
Rotatable Bonds  2
TPSA  65.58
RO5 Violation  0