Drug Information

Drug ID:  NPD9484
Drug Name:  
Molecular Formula:  C8H8ClN5OS
Canonical SMILES:  OC(=NCCCl)Sc1ncnc2c1nc[nH]2
Standard InCHI:  InChI=1S/C8H8ClN5OS/c9-1-2-10-8(15)16-7-5-6(12-3-11-5)13-4-14-7/h3-4H,1-2H2,(H,10,15)(H,11,12,13,14)
Standard InCHIKey:  OQBORDVFGPUGDV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9484

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 0.84 NPC189314
Intermediate Similarity 0.792 NPC4837
Intermediate Similarity 0.792 NPC312187
Intermediate Similarity 0.7805 NPC18335
Intermediate Similarity 0.7536 NPC246193
Intermediate Similarity 0.7429 NPC57279
Intermediate Similarity 0.7424 NPC68938
Intermediate Similarity 0.741 NPC104011
Intermediate Similarity 0.7143 NPC87981
Intermediate Similarity 0.7143 NPC174114
Intermediate Similarity 0.7109 NPC476564
Intermediate Similarity 0.7092 NPC14330
Intermediate Similarity 0.7042 NPC287876
Remote Similarity 0.6846 NPC476099
Remote Similarity 0.671 NPC136349
Remote Similarity 0.6688 NPC328479
Remote Similarity 0.6667 NPC51000
Remote Similarity 0.6584 NPC195140
Remote Similarity 0.6536 NPC314152
Remote Similarity 0.649 NPC33996
Remote Similarity 0.6466 NPC476562
Remote Similarity 0.6447 NPC129756
Remote Similarity 0.6434 NPC5707
Remote Similarity 0.6405 NPC209525
Remote Similarity 0.6405 NPC161659
Remote Similarity 0.6405 NPC317821
Remote Similarity 0.6369 NPC269827
Remote Similarity 0.6345 NPC248007
Remote Similarity 0.6323 NPC229974
Remote Similarity 0.6316 NPC476561
Remote Similarity 0.6288 NPC293163
Remote Similarity 0.6287 NPC324484
Remote Similarity 0.6269 NPC59314
Remote Similarity 0.625 NPC325906
Remote Similarity 0.6242 NPC107374
Remote Similarity 0.6242 NPC156461
Remote Similarity 0.6242 NPC21448
Remote Similarity 0.6203 NPC189068
Remote Similarity 0.6203 NPC164665
Remote Similarity 0.617 NPC148385
Remote Similarity 0.6164 NPC219313
Remote Similarity 0.6164 NPC309832
Remote Similarity 0.6138 NPC139776
Remote Similarity 0.6125 NPC121222
Remote Similarity 0.6111 NPC252603
Remote Similarity 0.6099 NPC313547
Remote Similarity 0.6084 NPC278549
Remote Similarity 0.6074 NPC472816
Remote Similarity 0.6061 NPC224076
Remote Similarity 0.6026 NPC296437
Remote Similarity 0.6024 NPC239737
Remote Similarity 0.6012 NPC185991
Remote Similarity 0.6012 NPC161224
Remote Similarity 0.6012 NPC211025
Remote Similarity 0.6012 NPC85689
Remote Similarity 0.5987 NPC470266
Remote Similarity 0.5986 NPC327613
Remote Similarity 0.5976 NPC321814
Remote Similarity 0.5975 NPC217656
Remote Similarity 0.5951 NPC150853
Remote Similarity 0.5943 NPC313897
Remote Similarity 0.5939 NPC130586
Remote Similarity 0.5939 NPC164952
Remote Similarity 0.5939 NPC212551
Remote Similarity 0.5939 NPC302778
Remote Similarity 0.5928 NPC316618
Remote Similarity 0.5915 NPC41958
Remote Similarity 0.5912 NPC476433
Remote Similarity 0.5912 NPC476528
Remote Similarity 0.5904 NPC472834
Remote Similarity 0.5904 NPC174802
Remote Similarity 0.5875 NPC476522
Remote Similarity 0.5875 NPC476013
Remote Similarity 0.5875 NPC474986
Remote Similarity 0.5875 NPC476520
Remote Similarity 0.5864 NPC476408
Remote Similarity 0.5839 NPC89139
Remote Similarity 0.5839 NPC476521
Remote Similarity 0.5833 NPC226245
Remote Similarity 0.5833 NPC93365
Remote Similarity 0.5828 NPC244700
Remote Similarity 0.5827 NPC222061
Remote Similarity 0.5822 NPC158847
Remote Similarity 0.5802 NPC197068
Remote Similarity 0.5783 NPC207633
Remote Similarity 0.5746 NPC9639
Remote Similarity 0.5683 NPC111132
Remote Similarity 0.568 NPC52238
Remote Similarity 0.568 NPC472833
Remote Similarity 0.5665 NPC323091
Remote Similarity 0.5655 NPC199790
Remote Similarity 0.5647 NPC311197
Remote Similarity 0.5647 NPC313754
Remote Similarity 0.5647 NPC54320
Remote Similarity 0.5642 NPC189261
Remote Similarity 0.5629 NPC109322
Remote Similarity 0.5625 NPC290959
Remote Similarity 0.5622 NPC313514
Remote Similarity 0.5603 NPC155498

Drug Structure

External Identifiers

TTD   DIB010329
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   128676
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  257.01
ALogP  1.1503
MLogP  1.46
XLogP  0.716
HDA  6
HBD  2
Rotatable Bonds  6
TPSA  112.35
RO5 Violation  0