Drug Information

Drug ID:  NPD9375
Drug Name:  BRL-44385
Molecular Formula:  C8H11N5O3
Canonical SMILES:  OCCCOn1cnc2c1[nH]c(=N)nc2O
Standard InCHI:  InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-4-13(6)16-3-1-2-14/h4,14H,1-3H2,(H3,9,11,12,15)
Standard InCHIKey:  UWCACOXRVYDNEE-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9375

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 0.8839 NPC327579
High Similarity 0.8585 NPC59314
Intermediate Similarity 0.8393 NPC313547
Intermediate Similarity 0.8302 NPC293163
Intermediate Similarity 0.8142 NPC41958
Intermediate Similarity 0.8091 NPC119133
Intermediate Similarity 0.7944 NPC320256
Intermediate Similarity 0.7857 NPC262926
Intermediate Similarity 0.7795 NPC61198
Intermediate Similarity 0.7748 NPC10466
Intermediate Similarity 0.7692 NPC63433
Intermediate Similarity 0.7559 NPC324009
Intermediate Similarity 0.75 NPC319221
Intermediate Similarity 0.75 NPC186619
Intermediate Similarity 0.7388 NPC211820
Intermediate Similarity 0.7388 NPC251233
Intermediate Similarity 0.7388 NPC318590
Intermediate Similarity 0.7333 NPC89147
Intermediate Similarity 0.7333 NPC317746
Intermediate Similarity 0.7333 NPC177169
Intermediate Similarity 0.7333 NPC274384
Intermediate Similarity 0.7279 NPC64705
Intermediate Similarity 0.7279 NPC232408
Intermediate Similarity 0.7131 NPC240084
Intermediate Similarity 0.7121 NPC320818
Intermediate Similarity 0.7027 NPC51000
Intermediate Similarity 0.7015 NPC30326
Remote Similarity 0.687 NPC287876
Remote Similarity 0.6812 NPC74306
Remote Similarity 0.6812 NPC315642
Remote Similarity 0.6794 NPC14330
Remote Similarity 0.6767 NPC57279
Remote Similarity 0.6752 NPC476561
Remote Similarity 0.6641 NPC144223
Remote Similarity 0.6639 NPC476099
Remote Similarity 0.6615 NPC248007
Remote Similarity 0.6613 NPC327613
Remote Similarity 0.66 NPC14590
Remote Similarity 0.6587 NPC278549
Remote Similarity 0.6547 NPC317821
Remote Similarity 0.6538 NPC109322
Remote Similarity 0.6504 NPC4837
Remote Similarity 0.6504 NPC312187
Remote Similarity 0.6504 NPC47936
Remote Similarity 0.65 NPC476562
Remote Similarity 0.6493 NPC246193
Remote Similarity 0.6475 NPC129756
Remote Similarity 0.6403 NPC33996
Remote Similarity 0.6385 NPC139776
Remote Similarity 0.6372 NPC290449
Remote Similarity 0.637 NPC150853
Remote Similarity 0.6364 NPC156461
Remote Similarity 0.6364 NPC107374
Remote Similarity 0.6364 NPC21448
Remote Similarity 0.6338 NPC229974
Remote Similarity 0.6336 NPC5707
Remote Similarity 0.6319 NPC189068
Remote Similarity 0.6319 NPC164665
Remote Similarity 0.6312 NPC209525
Remote Similarity 0.6312 NPC161659
Remote Similarity 0.6276 NPC219313
Remote Similarity 0.6276 NPC309832
Remote Similarity 0.6276 NPC269827
Remote Similarity 0.623 NPC18335
Remote Similarity 0.623 NPC476564
Remote Similarity 0.6224 NPC314152
Remote Similarity 0.6224 NPC8590
Remote Similarity 0.622 NPC199790
Remote Similarity 0.621 NPC75131
Remote Similarity 0.6198 NPC273327
Remote Similarity 0.619 NPC136349
Remote Similarity 0.6174 NPC321052
Remote Similarity 0.6159 NPC52238
Remote Similarity 0.6148 NPC180462
Remote Similarity 0.6119 NPC180493
Remote Similarity 0.6118 NPC313754
Remote Similarity 0.6118 NPC54320
Remote Similarity 0.6118 NPC311197
Remote Similarity 0.6116 NPC174114
Remote Similarity 0.6116 NPC87981
Remote Similarity 0.6107 NPC211025
Remote Similarity 0.6107 NPC185991
Remote Similarity 0.6107 NPC252603
Remote Similarity 0.6107 NPC85689
Remote Similarity 0.6102 NPC9639
Remote Similarity 0.6067 NPC328479
Remote Similarity 0.6067 NPC321814
Remote Similarity 0.6067 NPC472816
Remote Similarity 0.6047 NPC148385
Remote Similarity 0.6026 NPC212551
Remote Similarity 0.6026 NPC130586
Remote Similarity 0.6026 NPC302778
Remote Similarity 0.6026 NPC164952
Remote Similarity 0.6016 NPC256849
Remote Similarity 0.6014 NPC121222
Remote Similarity 0.6014 NPC104011
Remote Similarity 0.6013 NPC239737
Remote Similarity 0.5987 NPC174802
Remote Similarity 0.5974 NPC195140
Remote Similarity 0.5948 NPC224076
Remote Similarity 0.5933 NPC326694
Remote Similarity 0.5909 NPC316618
Remote Similarity 0.5909 NPC226245
Remote Similarity 0.5909 NPC93365
Remote Similarity 0.5909 NPC158847
Remote Similarity 0.5902 NPC332382
Remote Similarity 0.5894 NPC161224
Remote Similarity 0.5891 NPC303899
Remote Similarity 0.5887 NPC111132
Remote Similarity 0.5882 NPC15566
Remote Similarity 0.5855 NPC207633
Remote Similarity 0.5849 NPC261595
Remote Similarity 0.5833 NPC68938
Remote Similarity 0.5813 NPC321458
Remote Similarity 0.5813 NPC324033
Remote Similarity 0.5794 NPC155498
Remote Similarity 0.5786 NPC243319
Remote Similarity 0.5753 NPC185903
Remote Similarity 0.5726 NPC187191
Remote Similarity 0.5726 NPC326248
Remote Similarity 0.5723 NPC323091
Remote Similarity 0.5714 NPC189314
Remote Similarity 0.5687 NPC324484
Remote Similarity 0.5652 NPC325906
Remote Similarity 0.5646 NPC286696
Remote Similarity 0.5636 NPC313897
Remote Similarity 0.5634 NPC235501
Remote Similarity 0.5615 NPC329046
Remote Similarity 0.56 NPC174020

Drug Structure

External Identifiers

TTD   DIB016489
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  225.09
ALogP  -1.552
MLogP  1.46
XLogP  -0.903
HDA  6
HBD  4
Rotatable Bonds  6
TPSA  115.75
RO5 Violation  0