Drug Information

Drug ID:  NPD209
Drug Name:  
Molecular Formula:  C10H12N4O2S
Canonical SMILES:  Oc1nc(=S)n(c2c1nc[nH]2)C[C@H]1CCCO1
Standard InCHI:  InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
Standard InCHIKey:  RSPDBEVKURKEII-ZCFIWIBFSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD209

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
High Similarity 0.8561 NPC262926
Intermediate Similarity 0.8496 NPC61198
Intermediate Similarity 0.8271 NPC324009
Intermediate Similarity 0.8209 NPC319221
Intermediate Similarity 0.8188 NPC186619
Intermediate Similarity 0.8071 NPC318590
Intermediate Similarity 0.8071 NPC211820
Intermediate Similarity 0.8071 NPC251233
Intermediate Similarity 0.8014 NPC89147
Intermediate Similarity 0.8014 NPC274384
Intermediate Similarity 0.8014 NPC177169
Intermediate Similarity 0.8014 NPC317746
Intermediate Similarity 0.7958 NPC64705
Intermediate Similarity 0.7958 NPC232408
Intermediate Similarity 0.7826 NPC320818
Intermediate Similarity 0.7795 NPC313547
Intermediate Similarity 0.7787 NPC59314
Intermediate Similarity 0.7769 NPC327579
Intermediate Similarity 0.7714 NPC30326
Intermediate Similarity 0.7622 NPC315642
Intermediate Similarity 0.7622 NPC74306
Intermediate Similarity 0.7578 NPC41958
Intermediate Similarity 0.7541 NPC293163
Intermediate Similarity 0.7244 NPC14590
Intermediate Similarity 0.7097 NPC320256
Intermediate Similarity 0.7067 NPC309832
Intermediate Similarity 0.7047 NPC107374
Intermediate Similarity 0.7047 NPC156461
Intermediate Similarity 0.7047 NPC21448
Intermediate Similarity 0.7027 NPC229974
Intermediate Similarity 0.7007 NPC161659
Intermediate Similarity 0.7007 NPC209525
Intermediate Similarity 0.7007 NPC317821
Intermediate Similarity 0.7 NPC164665
Intermediate Similarity 0.7 NPC189068
Remote Similarity 0.6977 NPC119133
Remote Similarity 0.6954 NPC219313
Remote Similarity 0.6954 NPC269827
Remote Similarity 0.6913 NPC314152
Remote Similarity 0.6863 NPC136349
Remote Similarity 0.6839 NPC472816
Remote Similarity 0.6839 NPC321052
Remote Similarity 0.6839 NPC328479
Remote Similarity 0.6815 NPC52238
Remote Similarity 0.6774 NPC211025
Remote Similarity 0.6774 NPC185991
Remote Similarity 0.6774 NPC85689
Remote Similarity 0.6772 NPC311197
Remote Similarity 0.6772 NPC239737
Remote Similarity 0.6772 NPC313754
Remote Similarity 0.6772 NPC54320
Remote Similarity 0.6731 NPC321814
Remote Similarity 0.673 NPC195140
Remote Similarity 0.672 NPC51000
Remote Similarity 0.6692 NPC10466
Remote Similarity 0.6691 NPC63433
Remote Similarity 0.6688 NPC302778
Remote Similarity 0.6688 NPC121222
Remote Similarity 0.6688 NPC164952
Remote Similarity 0.6688 NPC212551
Remote Similarity 0.6688 NPC130586
Remote Similarity 0.6667 NPC316618
Remote Similarity 0.6646 NPC174802
Remote Similarity 0.6604 NPC224076
Remote Similarity 0.6603 NPC326694
Remote Similarity 0.6603 NPC150853
Remote Similarity 0.66 NPC129756
Remote Similarity 0.6562 NPC226245
Remote Similarity 0.6561 NPC161224
Remote Similarity 0.6528 NPC180462
Remote Similarity 0.6519 NPC207633
Remote Similarity 0.6485 NPC261595
Remote Similarity 0.645 NPC313897
Remote Similarity 0.6446 NPC321458
Remote Similarity 0.6446 NPC324033
Remote Similarity 0.6424 NPC324484
Remote Similarity 0.6419 NPC57279
Remote Similarity 0.6395 NPC287876
Remote Similarity 0.6386 NPC325906
Remote Similarity 0.6377 NPC327613
Remote Similarity 0.6364 NPC323091
Remote Similarity 0.6357 NPC240084
Remote Similarity 0.6327 NPC14330
Remote Similarity 0.6316 NPC33996
Remote Similarity 0.6316 NPC189261
Remote Similarity 0.6284 NPC246193
Remote Similarity 0.6271 NPC313514
Remote Similarity 0.6269 NPC476099
Remote Similarity 0.6258 NPC8590
Remote Similarity 0.6258 NPC93365
Remote Similarity 0.6241 NPC278549
Remote Similarity 0.6234 NPC185903
Remote Similarity 0.6213 NPC290959
Remote Similarity 0.6178 NPC174020
Remote Similarity 0.6139 NPC327477
Remote Similarity 0.6135 NPC60537
Remote Similarity 0.6133 NPC235501
Remote Similarity 0.6129 NPC286696
Remote Similarity 0.6069 NPC326529
Remote Similarity 0.6039 NPC18223
Remote Similarity 0.6039 NPC237812
Remote Similarity 0.6034 NPC324198
Remote Similarity 0.6034 NPC319100
Remote Similarity 0.6029 NPC476562
Remote Similarity 0.6026 NPC25465
Remote Similarity 0.6023 NPC326082
Remote Similarity 0.5973 NPC144223
Remote Similarity 0.5935 NPC470141
Remote Similarity 0.5929 NPC312187
Remote Similarity 0.5929 NPC4837
Remote Similarity 0.5882 NPC476561
Remote Similarity 0.5878 NPC109322
Remote Similarity 0.586 NPC210947
Remote Similarity 0.5855 NPC104011
Remote Similarity 0.5839 NPC248007
Remote Similarity 0.5839 NPC15566
Remote Similarity 0.5822 NPC252603
Remote Similarity 0.5811 NPC5707
Remote Similarity 0.5804 NPC199790
Remote Similarity 0.5797 NPC18335
Remote Similarity 0.5789 NPC9639
Remote Similarity 0.5764 NPC148385
Remote Similarity 0.5755 NPC155498
Remote Similarity 0.5746 NPC24589
Remote Similarity 0.5725 NPC111132
Remote Similarity 0.5714 NPC470138
Remote Similarity 0.5705 NPC126634
Remote Similarity 0.5704 NPC47936
Remote Similarity 0.5699 NPC313504
Remote Similarity 0.5669 NPC470140
Remote Similarity 0.566 NPC470139
Remote Similarity 0.5652 NPC78941
Remote Similarity 0.5652 NPC273327
Remote Similarity 0.5652 NPC282458
Remote Similarity 0.5649 NPC290449
Remote Similarity 0.5638 NPC139776
Remote Similarity 0.5629 NPC180493
Remote Similarity 0.5625 NPC222174

Drug Structure

External Identifiers

TTD   DCL000471
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10264211
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  252.07
ALogP  -1.1228
MLogP  1.79
XLogP  0.383
HDA  6
HBD  2
Rotatable Bonds  3
TPSA  105.83
RO5 Violation  0