Drug Information

Drug ID:  NPD237
Drug Name:  
Molecular Formula:  C10H13ClN4O2
Canonical SMILES:  CCCCCn1c(=O)nc(c2c1[nH]c(n2)Cl)O
Standard InCHI:  InChI=1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17)
Standard InCHIKey:  CGAMDQCXAAOFSR-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD237

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 0.8673 NPC41958
Intermediate Similarity 0.8288 NPC10466
Intermediate Similarity 0.8142 NPC119133
Intermediate Similarity 0.8 NPC320256
Intermediate Similarity 0.7965 NPC59314
Intermediate Similarity 0.7699 NPC293163
Intermediate Similarity 0.7667 NPC313547
Intermediate Similarity 0.7586 NPC476562
Intermediate Similarity 0.736 NPC327579
Intermediate Similarity 0.7348 NPC324009
Intermediate Similarity 0.7293 NPC319221
Intermediate Similarity 0.7265 NPC476561
Intermediate Similarity 0.7239 NPC262926
Intermediate Similarity 0.7185 NPC61198
Intermediate Similarity 0.7143 NPC476099
Remote Similarity 0.696 NPC199790
Remote Similarity 0.6929 NPC186619
Remote Similarity 0.6875 NPC158847
Remote Similarity 0.6831 NPC211820
Remote Similarity 0.6831 NPC251233
Remote Similarity 0.6831 NPC318590
Remote Similarity 0.6797 NPC278549
Remote Similarity 0.6783 NPC317746
Remote Similarity 0.6783 NPC274384
Remote Similarity 0.6783 NPC177169
Remote Similarity 0.6783 NPC89147
Remote Similarity 0.6736 NPC232408
Remote Similarity 0.6736 NPC64705
Remote Similarity 0.6691 NPC320818
Remote Similarity 0.6641 NPC63433
Remote Similarity 0.6565 NPC252603
Remote Similarity 0.6538 NPC240084
Remote Similarity 0.6525 NPC51000
Remote Similarity 0.6493 NPC109322
Remote Similarity 0.6479 NPC30326
Remote Similarity 0.6449 NPC246193
Remote Similarity 0.6449 NPC287876
Remote Similarity 0.6444 NPC180493
Remote Similarity 0.6434 NPC327613
Remote Similarity 0.6429 NPC75131
Remote Similarity 0.6418 NPC5707
Remote Similarity 0.6385 NPC148385
Remote Similarity 0.6377 NPC14330
Remote Similarity 0.6357 NPC303899
Remote Similarity 0.6357 NPC57279
Remote Similarity 0.6328 NPC47936
Remote Similarity 0.6325 NPC290449
Remote Similarity 0.6301 NPC8590
Remote Similarity 0.6301 NPC315642
Remote Similarity 0.6301 NPC74306
Remote Similarity 0.625 NPC321052
Remote Similarity 0.6232 NPC144223
Remote Similarity 0.6222 NPC139776
Remote Similarity 0.6164 NPC317821
Remote Similarity 0.6139 NPC14590
Remote Similarity 0.6107 NPC256849
Remote Similarity 0.6087 NPC248007
Remote Similarity 0.6077 NPC4837
Remote Similarity 0.6077 NPC312187
Remote Similarity 0.6063 NPC476564
Remote Similarity 0.6026 NPC269827
Remote Similarity 0.5973 NPC314152
Remote Similarity 0.5962 NPC60537
Remote Similarity 0.596 NPC189068
Remote Similarity 0.5946 NPC185903
Remote Similarity 0.5935 NPC9639
Remote Similarity 0.5921 NPC309832
Remote Similarity 0.5921 NPC219313
Remote Similarity 0.5894 NPC156461
Remote Similarity 0.5894 NPC21448
Remote Similarity 0.5894 NPC107374
Remote Similarity 0.5891 NPC155498
Remote Similarity 0.5887 NPC180462
Remote Similarity 0.5867 NPC229974
Remote Similarity 0.5857 NPC15566
Remote Similarity 0.5855 NPC164665
Remote Similarity 0.5844 NPC136349
Remote Similarity 0.5839 NPC286696
Remote Similarity 0.5839 NPC209525
Remote Similarity 0.5839 NPC161659
Remote Similarity 0.5833 NPC235501
Remote Similarity 0.5814 NPC18335
Remote Similarity 0.5781 NPC273327
Remote Similarity 0.5772 NPC129756
Remote Similarity 0.5764 NPC104011
Remote Similarity 0.5755 NPC470142
Remote Similarity 0.5743 NPC237812
Remote Similarity 0.5743 NPC470141
Remote Similarity 0.5743 NPC18223
Remote Similarity 0.5736 NPC111132
Remote Similarity 0.5723 NPC52238
Remote Similarity 0.5723 NPC224076
Remote Similarity 0.5705 NPC150853
Remote Similarity 0.5705 NPC33996
Remote Similarity 0.5705 NPC326694
Remote Similarity 0.5687 NPC54320
Remote Similarity 0.5687 NPC239737
Remote Similarity 0.5687 NPC313754
Remote Similarity 0.5687 NPC311197
Remote Similarity 0.5669 NPC185991
Remote Similarity 0.5669 NPC85689
Remote Similarity 0.5669 NPC211025
Remote Similarity 0.5667 NPC210947
Remote Similarity 0.5655 NPC243319
Remote Similarity 0.5652 NPC195140
Remote Similarity 0.5649 NPC327477
Remote Similarity 0.5633 NPC472816
Remote Similarity 0.5633 NPC321814
Remote Similarity 0.5633 NPC328479
Remote Similarity 0.5616 NPC25465

Drug Structure

External Identifiers

TTD   DIB005801
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46215799
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  256.07
ALogP  -1.7661
MLogP  1.79
XLogP  1.764
HDA  6
HBD  2
Rotatable Bonds  7
TPSA  81.58
RO5 Violation  0