Drug Information

Drug ID:  NPD1750
Drug Name:  
Molecular Formula:  C15H21N5O5
Canonical SMILES:  OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1CCC[C@@H]1O
Standard InCHI:  InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1
Standard InCHIKey:  GYWXTRVEUURNEW-TVDBPQCTSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1750

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 0.9429 NPC107374
High Similarity 0.9429 NPC21448
High Similarity 0.9429 NPC156461
High Similarity 0.9362 NPC189068
High Similarity 0.9362 NPC164665
High Similarity 0.9296 NPC269827
High Similarity 0.9296 NPC219313
High Similarity 0.9296 NPC309832
High Similarity 0.9286 NPC229974
High Similarity 0.9252 NPC239737
High Similarity 0.9143 NPC161659
High Similarity 0.9143 NPC209525
High Similarity 0.9041 NPC185991
High Similarity 0.9041 NPC211025
High Similarity 0.9041 NPC85689
High Similarity 0.9014 NPC314152
High Similarity 0.9007 NPC317821
High Similarity 0.8986 NPC174802
High Similarity 0.898 NPC321814
High Similarity 0.898 NPC472816
High Similarity 0.8933 NPC195140
High Similarity 0.8919 NPC164952
High Similarity 0.8919 NPC130586
High Similarity 0.8919 NPC212551
High Similarity 0.8919 NPC302778
High Similarity 0.8867 NPC226245
High Similarity 0.8836 NPC121222
High Similarity 0.88 NPC224076
High Similarity 0.8784 NPC161224
High Similarity 0.8742 NPC316618
High Similarity 0.8725 NPC328479
High Similarity 0.8725 NPC207633
High Similarity 0.8701 NPC323091
High Similarity 0.8671 NPC129756
High Similarity 0.8591 NPC150853
High Similarity 0.8523 NPC136349
Intermediate Similarity 0.8497 NPC311197
Intermediate Similarity 0.8497 NPC313754
Intermediate Similarity 0.8497 NPC54320
Intermediate Similarity 0.8431 NPC52238
Intermediate Similarity 0.8408 NPC324484
Intermediate Similarity 0.8377 NPC93365
Intermediate Similarity 0.8365 NPC290959
Intermediate Similarity 0.8354 NPC325906
Intermediate Similarity 0.8345 NPC33996
Intermediate Similarity 0.8333 NPC320818
Intermediate Similarity 0.8272 NPC326529
Intermediate Similarity 0.8221 NPC324198
Intermediate Similarity 0.8221 NPC319100
Intermediate Similarity 0.816 NPC313897
Intermediate Similarity 0.8137 NPC326082
Intermediate Similarity 0.8125 NPC261595
Intermediate Similarity 0.811 NPC189261
Intermediate Similarity 0.8075 NPC321458
Intermediate Similarity 0.8075 NPC324033
Intermediate Similarity 0.7959 NPC61198
Intermediate Similarity 0.7891 NPC262926
Intermediate Similarity 0.7771 NPC321052
Intermediate Similarity 0.7703 NPC319221
Intermediate Similarity 0.7688 NPC313514
Intermediate Similarity 0.7662 NPC274384
Intermediate Similarity 0.7662 NPC89147
Intermediate Similarity 0.7647 NPC315642
Intermediate Similarity 0.7647 NPC74306
Intermediate Similarity 0.7635 NPC324009
Intermediate Similarity 0.7616 NPC30326
Intermediate Similarity 0.7613 NPC232408
Intermediate Similarity 0.7613 NPC64705
Intermediate Similarity 0.7597 NPC251233
Intermediate Similarity 0.7597 NPC211820
Intermediate Similarity 0.7582 NPC186619
Intermediate Similarity 0.7548 NPC317746
Intermediate Similarity 0.7548 NPC177169
Intermediate Similarity 0.7514 NPC24589
Intermediate Similarity 0.7486 NPC282458
Intermediate Similarity 0.7486 NPC78941
Intermediate Similarity 0.7484 NPC318590
Intermediate Similarity 0.7312 NPC326694
Intermediate Similarity 0.7289 NPC14590
Intermediate Similarity 0.716 NPC33382
Intermediate Similarity 0.7118 NPC168702
Intermediate Similarity 0.7118 NPC125659
Intermediate Similarity 0.7035 NPC222174
Intermediate Similarity 0.7005 NPC276373
Remote Similarity 0.6968 NPC5802
Remote Similarity 0.6948 NPC57279
Remote Similarity 0.6939 NPC327579
Remote Similarity 0.6931 NPC157821
Remote Similarity 0.6928 NPC246193
Remote Similarity 0.6928 NPC104011
Remote Similarity 0.6923 NPC321393
Remote Similarity 0.6784 NPC250178
Remote Similarity 0.662 NPC476564
Remote Similarity 0.6538 NPC160666
Remote Similarity 0.6525 NPC174114
Remote Similarity 0.6525 NPC87981
Remote Similarity 0.6507 NPC4837
Remote Similarity 0.6507 NPC312187
Remote Similarity 0.6497 NPC287876
Remote Similarity 0.6494 NPC248007
Remote Similarity 0.6473 NPC107160
Remote Similarity 0.6433 NPC14330
Remote Similarity 0.641 NPC103388
Remote Similarity 0.6389 NPC18335
Remote Similarity 0.6381 NPC21461
Remote Similarity 0.6299 NPC139776
Remote Similarity 0.6243 NPC472834
Remote Similarity 0.6215 NPC158055
Remote Similarity 0.6159 NPC313547
Remote Similarity 0.6144 NPC68938
Remote Similarity 0.6141 NPC164845
Remote Similarity 0.6131 NPC217656
Remote Similarity 0.6013 NPC109322
Remote Similarity 0.5988 NPC244700
Remote Similarity 0.5949 NPC5707
Remote Similarity 0.5935 NPC189314
Remote Similarity 0.5906 NPC89139
Remote Similarity 0.5901 NPC180462
Remote Similarity 0.5893 NPC296437
Remote Similarity 0.5876 NPC60537
Remote Similarity 0.5858 NPC470266
Remote Similarity 0.5811 NPC476561
Remote Similarity 0.5799 NPC210947
Remote Similarity 0.5789 NPC476528
Remote Similarity 0.5789 NPC476433
Remote Similarity 0.578 NPC327477
Remote Similarity 0.5776 NPC180493
Remote Similarity 0.5756 NPC476520
Remote Similarity 0.5756 NPC476522
Remote Similarity 0.5756 NPC474986
Remote Similarity 0.5756 NPC476013
Remote Similarity 0.5754 NPC472833
Remote Similarity 0.5751 NPC265111
Remote Similarity 0.5747 NPC476408
Remote Similarity 0.5733 NPC476099
Remote Similarity 0.5727 NPC324815
Remote Similarity 0.5723 NPC476521
Remote Similarity 0.5707 NPC473585
Remote Similarity 0.5676 NPC293163
Remote Similarity 0.5667 NPC59314
Remote Similarity 0.5659 NPC472832
Remote Similarity 0.5659 NPC18308
Remote Similarity 0.5658 NPC314774
Remote Similarity 0.5658 NPC315126
Remote Similarity 0.5632 NPC174020

Drug Structure

External Identifiers

TTD   DIB007524
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9884817
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  351.15
ALogP  -3.3747
MLogP  2.01
XLogP  -0.761
HDA  10
HBD  5
Rotatable Bonds  8
TPSA  145.78
RO5 Violation  0