Drug Information

Drug ID:  NPD546
Drug Name:  
Molecular Formula:  C11H15N5O3
Canonical SMILES:  OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Standard InCHI:  InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
Standard InCHIKey:  UGRNVLGKAGREKS-GCXDCGAKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD546

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 1.0 NPC93365
Intermediate Similarity 0.8456 NPC107374
Intermediate Similarity 0.8456 NPC21448
Intermediate Similarity 0.8456 NPC156461
Intermediate Similarity 0.8446 NPC229974
Intermediate Similarity 0.84 NPC189068
Intermediate Similarity 0.84 NPC164665
Intermediate Similarity 0.8344 NPC219313
Intermediate Similarity 0.8344 NPC269827
Intermediate Similarity 0.8344 NPC309832
Intermediate Similarity 0.8311 NPC161659
Intermediate Similarity 0.8311 NPC209525
Intermediate Similarity 0.8243 NPC129756
Intermediate Similarity 0.82 NPC314152
Intermediate Similarity 0.8188 NPC317821
Intermediate Similarity 0.8129 NPC185991
Intermediate Similarity 0.8129 NPC211025
Intermediate Similarity 0.8129 NPC85689
Intermediate Similarity 0.8077 NPC321814
Intermediate Similarity 0.8077 NPC472816
Intermediate Similarity 0.8054 NPC33996
Intermediate Similarity 0.8025 NPC164952
Intermediate Similarity 0.8025 NPC212551
Intermediate Similarity 0.8025 NPC130586
Intermediate Similarity 0.8025 NPC302778
Intermediate Similarity 0.7987 NPC239737
Intermediate Similarity 0.7975 NPC174802
Intermediate Similarity 0.7935 NPC121222
Intermediate Similarity 0.7925 NPC224076
Intermediate Similarity 0.7875 NPC226245
Intermediate Similarity 0.7875 NPC316618
Intermediate Similarity 0.7848 NPC207633
Intermediate Similarity 0.7798 NPC313897
Intermediate Similarity 0.7785 NPC161224
Intermediate Similarity 0.7771 NPC136349
Intermediate Similarity 0.7722 NPC150853
Intermediate Similarity 0.7654 NPC311197
Intermediate Similarity 0.7654 NPC54320
Intermediate Similarity 0.7654 NPC313754
Intermediate Similarity 0.7636 NPC323091
Intermediate Similarity 0.7625 NPC328479
Intermediate Similarity 0.7607 NPC195140
Intermediate Similarity 0.7593 NPC52238
Intermediate Similarity 0.756 NPC290959
Intermediate Similarity 0.7451 NPC320818
Intermediate Similarity 0.7442 NPC189261
Intermediate Similarity 0.7337 NPC261595
Intermediate Similarity 0.7294 NPC321458
Intermediate Similarity 0.7294 NPC324033
Intermediate Similarity 0.7283 NPC326529
Intermediate Similarity 0.7278 NPC324484
Intermediate Similarity 0.7241 NPC324198
Intermediate Similarity 0.7241 NPC319100
Intermediate Similarity 0.7235 NPC325906
Intermediate Similarity 0.7151 NPC326082
Intermediate Similarity 0.7006 NPC61198
Intermediate Similarity 0.7 NPC24589
Remote Similarity 0.6978 NPC282458
Remote Similarity 0.6978 NPC78941
Remote Similarity 0.6978 NPC313514
Remote Similarity 0.6943 NPC262926
Remote Similarity 0.6886 NPC321052
Remote Similarity 0.6813 NPC30326
Remote Similarity 0.6772 NPC319221
Remote Similarity 0.6768 NPC89147
Remote Similarity 0.6768 NPC274384
Remote Similarity 0.6709 NPC324009
Remote Similarity 0.6707 NPC211820
Remote Similarity 0.6707 NPC251233
Remote Similarity 0.6706 NPC472834
Remote Similarity 0.6687 NPC186619
Remote Similarity 0.6667 NPC177169
Remote Similarity 0.6648 NPC33382
Remote Similarity 0.6632 NPC276373
Remote Similarity 0.6627 NPC232408
Remote Similarity 0.6627 NPC64705
Remote Similarity 0.661 NPC125659
Remote Similarity 0.661 NPC168702
Remote Similarity 0.6606 NPC318590
Remote Similarity 0.6604 NPC57279
Remote Similarity 0.6598 NPC5802
Remote Similarity 0.6568 NPC326694
Remote Similarity 0.6566 NPC317746
Remote Similarity 0.6564 NPC157821
Remote Similarity 0.6545 NPC74306
Remote Similarity 0.6545 NPC315642
Remote Similarity 0.6536 NPC222174
Remote Similarity 0.6483 NPC476564
Remote Similarity 0.6478 NPC246193
Remote Similarity 0.6439 NPC250178
Remote Similarity 0.6393 NPC164845
Remote Similarity 0.6389 NPC87981
Remote Similarity 0.6389 NPC174114
Remote Similarity 0.6375 NPC104011
Remote Similarity 0.6369 NPC248007
Remote Similarity 0.6328 NPC321393
Remote Similarity 0.631 NPC217656
Remote Similarity 0.6292 NPC14590
Remote Similarity 0.6272 NPC89139
Remote Similarity 0.6267 NPC4837
Remote Similarity 0.6267 NPC312187
Remote Similarity 0.6265 NPC296437
Remote Similarity 0.6258 NPC327579
Remote Similarity 0.6228 NPC470266
Remote Similarity 0.6215 NPC160666
Remote Similarity 0.6178 NPC139776
Remote Similarity 0.6173 NPC287876
Remote Similarity 0.6163 NPC244700
Remote Similarity 0.6154 NPC476528
Remote Similarity 0.6154 NPC476433
Remote Similarity 0.615 NPC103388
Remote Similarity 0.6118 NPC476520
Remote Similarity 0.6118 NPC474986
Remote Similarity 0.6118 NPC476522
Remote Similarity 0.6118 NPC476013
Remote Similarity 0.6111 NPC14330
Remote Similarity 0.6105 NPC476408
Remote Similarity 0.6102 NPC472833
Remote Similarity 0.6082 NPC476521
Remote Similarity 0.6073 NPC265111
Remote Similarity 0.604 NPC18335
Remote Similarity 0.6032 NPC473585
Remote Similarity 0.6 NPC472832
Remote Similarity 0.6 NPC18308
Remote Similarity 0.6 NPC107160
Remote Similarity 0.5991 NPC21461
Remote Similarity 0.5982 NPC158055
Remote Similarity 0.5901 NPC109322
Remote Similarity 0.5823 NPC68938
Remote Similarity 0.5741 NPC5707
Remote Similarity 0.5732 NPC313547
Remote Similarity 0.5625 NPC189314

Drug Structure

External Identifiers

TTD   DNC008409
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   65269
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  265.12
ALogP  -2.3077
MLogP  1.79
XLogP  -1.203
HDA  8
HBD  4
Rotatable Bonds  6
TPSA  130.31
RO5 Violation  0