Drug Information

Drug ID:  NPD1250
Drug Name:  
Molecular Formula:  C14H13ClN4O2
Canonical SMILES:  CCCn1c(=O)n(c2ccc(cc2)Cl)c2c(c1=O)nc[nH]2
Standard InCHI:  InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)
Standard InCHIKey:  GVTLDPJNRVMCAL-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1250

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 0.7039 NPC116555
Intermediate Similarity 0.7033 NPC120070
Remote Similarity 0.6794 NPC71238
Remote Similarity 0.6761 NPC216159
Remote Similarity 0.6753 NPC240088
Remote Similarity 0.6753 NPC473380
Remote Similarity 0.6718 NPC265710
Remote Similarity 0.6698 NPC54981
Remote Similarity 0.6698 NPC267811
Remote Similarity 0.6684 NPC16659
Remote Similarity 0.6649 NPC317054
Remote Similarity 0.6632 NPC54214
Remote Similarity 0.663 NPC42483
Remote Similarity 0.6599 NPC40530
Remote Similarity 0.6599 NPC314281
Remote Similarity 0.6541 NPC282531
Remote Similarity 0.6527 NPC252603
Remote Similarity 0.6474 NPC300238
Remote Similarity 0.6468 NPC133003
Remote Similarity 0.6436 NPC135601
Remote Similarity 0.6436 NPC141612
Remote Similarity 0.6436 NPC17273
Remote Similarity 0.6418 NPC21429
Remote Similarity 0.6406 NPC282247
Remote Similarity 0.64 NPC191415
Remote Similarity 0.6398 NPC114209
Remote Similarity 0.6393 NPC197068
Remote Similarity 0.639 NPC210123
Remote Similarity 0.6368 NPC317701
Remote Similarity 0.6355 NPC476527
Remote Similarity 0.6354 NPC470204
Remote Similarity 0.6347 NPC177996
Remote Similarity 0.6347 NPC147983
Remote Similarity 0.6344 NPC470323
Remote Similarity 0.6341 NPC324091
Remote Similarity 0.6329 NPC188821
Remote Similarity 0.6329 NPC474180
Remote Similarity 0.6321 NPC470203
Remote Similarity 0.6318 NPC47596
Remote Similarity 0.6316 NPC935
Remote Similarity 0.6316 NPC267078
Remote Similarity 0.63 NPC69843
Remote Similarity 0.6298 NPC76544
Remote Similarity 0.6298 NPC167285
Remote Similarity 0.6298 NPC226184
Remote Similarity 0.6296 NPC469975
Remote Similarity 0.6294 NPC227489
Remote Similarity 0.6294 NPC226835
Remote Similarity 0.6294 NPC28096
Remote Similarity 0.6294 NPC476421
Remote Similarity 0.629 NPC470440
Remote Similarity 0.6289 NPC206148
Remote Similarity 0.6288 NPC474357
Remote Similarity 0.6287 NPC148385
Remote Similarity 0.6287 NPC471609
Remote Similarity 0.6287 NPC102755
Remote Similarity 0.6218 NPC477591
Remote Similarity 0.621 NPC471193
Remote Similarity 0.621 NPC471194
Remote Similarity 0.6209 NPC474389
Remote Similarity 0.6207 NPC270834
Remote Similarity 0.6205 NPC478184
Remote Similarity 0.62 NPC151635
Remote Similarity 0.62 NPC136441
Remote Similarity 0.6197 NPC469308
Remote Similarity 0.6186 NPC122141
Remote Similarity 0.6176 NPC477003
Remote Similarity 0.6173 NPC233380
Remote Similarity 0.6171 NPC238945
Remote Similarity 0.6161 NPC475286
Remote Similarity 0.6161 NPC174281
Remote Similarity 0.6154 NPC253687
Remote Similarity 0.6136 NPC6865
Remote Similarity 0.6136 NPC153980
Remote Similarity 0.6126 NPC472260
Remote Similarity 0.6117 NPC204141
Remote Similarity 0.6114 NPC102592
Remote Similarity 0.6114 NPC79356
Remote Similarity 0.6103 NPC470680
Remote Similarity 0.6103 NPC100104
Remote Similarity 0.6103 NPC136957
Remote Similarity 0.6103 NPC19696
Remote Similarity 0.6095 NPC326422
Remote Similarity 0.6091 NPC72956
Remote Similarity 0.6085 NPC134657
Remote Similarity 0.6082 NPC158847
Remote Similarity 0.6071 NPC256849
Remote Similarity 0.607 NPC97106
Remote Similarity 0.6068 NPC476341
Remote Similarity 0.6059 NPC11126
Remote Similarity 0.6043 NPC156003
Remote Similarity 0.6039 NPC94752
Remote Similarity 0.6039 NPC63571
Remote Similarity 0.6038 NPC476526
Remote Similarity 0.6038 NPC329765
Remote Similarity 0.6038 NPC48117
Remote Similarity 0.6023 NPC278549
Remote Similarity 0.6021 NPC321911
Remote Similarity 0.602 NPC161861
Remote Similarity 0.601 NPC310633
Remote Similarity 0.6009 NPC50511
Remote Similarity 0.6 NPC109322
Remote Similarity 0.5991 NPC471603
Remote Similarity 0.599 NPC225018
Remote Similarity 0.5982 NPC471192
Remote Similarity 0.598 NPC49217
Remote Similarity 0.5979 NPC476297
Remote Similarity 0.5979 NPC229055
Remote Similarity 0.5979 NPC476219
Remote Similarity 0.5978 NPC291517
Remote Similarity 0.5969 NPC474492
Remote Similarity 0.5969 NPC293487
Remote Similarity 0.5969 NPC201380
Remote Similarity 0.5969 NPC179787
Remote Similarity 0.5969 NPC469811
Remote Similarity 0.5966 NPC180493
Remote Similarity 0.5963 NPC473376
Remote Similarity 0.5962 NPC111566
Remote Similarity 0.596 NPC476418
Remote Similarity 0.596 NPC478182
Remote Similarity 0.5953 NPC237414
Remote Similarity 0.5951 NPC88110
Remote Similarity 0.5951 NPC73994
Remote Similarity 0.5949 NPC169586
Remote Similarity 0.5943 NPC19342
Remote Similarity 0.5942 NPC228835
Remote Similarity 0.5942 NPC469814
Remote Similarity 0.5941 NPC252572
Remote Similarity 0.5941 NPC314557
Remote Similarity 0.5924 NPC476460
Remote Similarity 0.5922 NPC307191
Remote Similarity 0.5916 NPC143872
Remote Similarity 0.5916 NPC63545
Remote Similarity 0.5911 NPC74619
Remote Similarity 0.5911 NPC470731
Remote Similarity 0.5911 NPC469529
Remote Similarity 0.5911 NPC470732
Remote Similarity 0.5909 NPC243850
Remote Similarity 0.5904 NPC115611
Remote Similarity 0.5896 NPC125416
Remote Similarity 0.5894 NPC470205
Remote Similarity 0.5885 NPC112489
Remote Similarity 0.5882 NPC315715
Remote Similarity 0.5879 NPC73687
Remote Similarity 0.587 NPC63109
Remote Similarity 0.587 NPC64216
Remote Similarity 0.5867 NPC476464
Remote Similarity 0.5864 NPC471191
Remote Similarity 0.5864 NPC467188
Remote Similarity 0.5862 NPC323244
Remote Similarity 0.586 NPC167710
Remote Similarity 0.5859 NPC473706
Remote Similarity 0.5854 NPC284775
Remote Similarity 0.5846 NPC251391
Remote Similarity 0.5846 NPC325903
Remote Similarity 0.5846 NPC200214
Remote Similarity 0.5846 NPC281094
Remote Similarity 0.5845 NPC184932
Remote Similarity 0.5845 NPC472861
Remote Similarity 0.5842 NPC32534
Remote Similarity 0.5842 NPC91895
Remote Similarity 0.5838 NPC236711
Remote Similarity 0.5833 NPC171393
Remote Similarity 0.5833 NPC295452
Remote Similarity 0.583 NPC328924
Remote Similarity 0.5829 NPC125746
Remote Similarity 0.5829 NPC478185
Remote Similarity 0.5829 NPC213629
Remote Similarity 0.5821 NPC478183
Remote Similarity 0.5821 NPC56233
Remote Similarity 0.5813 NPC469976
Remote Similarity 0.5811 NPC266249
Remote Similarity 0.5811 NPC476525
Remote Similarity 0.581 NPC46022
Remote Similarity 0.5806 NPC477004
Remote Similarity 0.5806 NPC198988
Remote Similarity 0.5806 NPC23215
Remote Similarity 0.5804 NPC320968
Remote Similarity 0.5804 NPC242923
Remote Similarity 0.5803 NPC105811
Remote Similarity 0.5799 NPC469716
Remote Similarity 0.5798 NPC8590
Remote Similarity 0.5797 NPC314919
Remote Similarity 0.5789 NPC475736
Remote Similarity 0.5789 NPC303899
Remote Similarity 0.5782 NPC17059
Remote Similarity 0.5778 NPC473218
Remote Similarity 0.5778 NPC470702
Remote Similarity 0.5777 NPC83774
Remote Similarity 0.5775 NPC325252
Remote Similarity 0.5773 NPC102664
Remote Similarity 0.5769 NPC470677
Remote Similarity 0.5767 NPC315348
Remote Similarity 0.5767 NPC32002
Remote Similarity 0.5767 NPC110126
Remote Similarity 0.5764 NPC116961
Remote Similarity 0.5764 NPC471943
Remote Similarity 0.5762 NPC311282
Remote Similarity 0.5762 NPC308931
Remote Similarity 0.5762 NPC99939

Drug Structure

External Identifiers

TTD   DCL000700
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   166553
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  304.07
ALogP  -0.6524
MLogP  2.23
XLogP  2.345
HDA  6
HBD  1
Rotatable Bonds  5
TPSA  69.3
RO5 Violation  0