Drug Information

Drug ID:  NPD1598
Drug Name:  Ki-1769
Molecular Formula:  C15H14N4
Canonical SMILES:  N#CNC(=NCCc1ccccc1)c1cccnc1
Standard InCHI:  InChI=1S/C15H14N4/c16-12-19-15(14-7-4-9-17-11-14)18-10-8-13-5-2-1-3-6-13/h1-7,9,11H,8,10H2,(H,18,19)
Standard InCHIKey:  SUPZSNPDPSPMTK-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1598

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 0.9213 NPC101165
High Similarity 0.878 NPC91958
High Similarity 0.874 NPC146373
High Similarity 0.874 NPC166424
High Similarity 0.874 NPC245244
High Similarity 0.8661 NPC27740
High Similarity 0.8629 NPC143603
High Similarity 0.8626 NPC471322
Intermediate Similarity 0.843 NPC27802
Intermediate Similarity 0.8425 NPC182570
Intermediate Similarity 0.8425 NPC48564
Intermediate Similarity 0.8425 NPC265605
Intermediate Similarity 0.8409 NPC282398
Intermediate Similarity 0.84 NPC240136
Intermediate Similarity 0.84 NPC471402
Intermediate Similarity 0.84 NPC297486
Intermediate Similarity 0.8372 NPC476322
Intermediate Similarity 0.8295 NPC46358
Intermediate Similarity 0.8182 NPC76540
Intermediate Similarity 0.8154 NPC290094
Intermediate Similarity 0.8145 NPC235843
Intermediate Similarity 0.812 NPC89490
Intermediate Similarity 0.806 NPC476131
Intermediate Similarity 0.806 NPC475105
Intermediate Similarity 0.806 NPC475090
Intermediate Similarity 0.806 NPC329896
Intermediate Similarity 0.8 NPC69914
Intermediate Similarity 0.7972 NPC143872
Intermediate Similarity 0.797 NPC169625
Intermediate Similarity 0.797 NPC202957
Intermediate Similarity 0.7953 NPC84268
Intermediate Similarity 0.7941 NPC256893
Intermediate Similarity 0.7939 NPC329825
Intermediate Similarity 0.7914 NPC105127
Intermediate Similarity 0.791 NPC471313
Intermediate Similarity 0.791 NPC471311
Intermediate Similarity 0.7842 NPC96102
Intermediate Similarity 0.7833 NPC83987
Intermediate Similarity 0.781 NPC82295
Intermediate Similarity 0.781 NPC324611
Intermediate Similarity 0.7801 NPC110126
Intermediate Similarity 0.7786 NPC314102
Intermediate Similarity 0.7786 NPC84911
Intermediate Similarity 0.7786 NPC251722
Intermediate Similarity 0.7746 NPC279081
Intermediate Similarity 0.7724 NPC63545
Intermediate Similarity 0.7714 NPC29886
Intermediate Similarity 0.7714 NPC261195
Intermediate Similarity 0.7682 NPC122141
Intermediate Similarity 0.7682 NPC470204
Intermediate Similarity 0.7676 NPC316811
Intermediate Similarity 0.7676 NPC73767
Intermediate Similarity 0.7676 NPC32002
Intermediate Similarity 0.7676 NPC315348
Intermediate Similarity 0.7671 NPC469811
Intermediate Similarity 0.7671 NPC179787
Intermediate Similarity 0.7671 NPC201380
Intermediate Similarity 0.766 NPC125746
Intermediate Similarity 0.7632 NPC225018
Intermediate Similarity 0.7632 NPC470203
Intermediate Similarity 0.7622 NPC469767
Intermediate Similarity 0.7622 NPC469783
Intermediate Similarity 0.7622 NPC469779
Intermediate Similarity 0.7622 NPC230002
Intermediate Similarity 0.7622 NPC469780
Intermediate Similarity 0.7622 NPC469761
Intermediate Similarity 0.7622 NPC469784
Intermediate Similarity 0.7622 NPC469768
Intermediate Similarity 0.7619 NPC321911
Intermediate Similarity 0.7606 NPC169433
Intermediate Similarity 0.76 NPC231655
Intermediate Similarity 0.7569 NPC476454
Intermediate Similarity 0.7569 NPC469766
Intermediate Similarity 0.7535 NPC150259
Intermediate Similarity 0.7535 NPC65408
Intermediate Similarity 0.7534 NPC86288
Intermediate Similarity 0.7517 NPC190296
Intermediate Similarity 0.7517 NPC470233
Intermediate Similarity 0.7483 NPC288838
Intermediate Similarity 0.7483 NPC476464
Intermediate Similarity 0.7481 NPC148140
Intermediate Similarity 0.7467 NPC325903
Intermediate Similarity 0.7424 NPC81561
Intermediate Similarity 0.7415 NPC204141
Intermediate Similarity 0.7415 NPC159856
Intermediate Similarity 0.7415 NPC314372
Intermediate Similarity 0.7413 NPC471312
Intermediate Similarity 0.7394 NPC198988
Intermediate Similarity 0.7391 NPC306397
Intermediate Similarity 0.7368 NPC54102
Intermediate Similarity 0.7368 NPC162689
Intermediate Similarity 0.7358 NPC317054
Intermediate Similarity 0.7343 NPC325252
Intermediate Similarity 0.7333 NPC53947
Intermediate Similarity 0.7333 NPC40070
Intermediate Similarity 0.732 NPC236711
Intermediate Similarity 0.732 NPC469897
Intermediate Similarity 0.7315 NPC470111
Intermediate Similarity 0.7315 NPC471957
Intermediate Similarity 0.7308 NPC280864
Intermediate Similarity 0.7308 NPC17751
Intermediate Similarity 0.7273 NPC56765
Intermediate Similarity 0.7266 NPC212125
Intermediate Similarity 0.7261 NPC49217
Intermediate Similarity 0.726 NPC59084
Intermediate Similarity 0.7259 NPC215519
Intermediate Similarity 0.7244 NPC317105
Intermediate Similarity 0.7237 NPC138842
Intermediate Similarity 0.7234 NPC22079
Intermediate Similarity 0.7234 NPC315320
Intermediate Similarity 0.7226 NPC44773
Intermediate Similarity 0.7226 NPC215584
Intermediate Similarity 0.7219 NPC105818
Intermediate Similarity 0.7219 NPC24678
Intermediate Similarity 0.7211 NPC63157
Intermediate Similarity 0.7211 NPC473868
Intermediate Similarity 0.7208 NPC286427
Intermediate Similarity 0.7192 NPC88097
Intermediate Similarity 0.7181 NPC285731
Intermediate Similarity 0.7181 NPC467188
Intermediate Similarity 0.7171 NPC470823
Intermediate Similarity 0.7171 NPC216713
Intermediate Similarity 0.7161 NPC41257
Intermediate Similarity 0.7153 NPC41174
Intermediate Similarity 0.7143 NPC2949
Intermediate Similarity 0.7143 NPC115611
Intermediate Similarity 0.7134 NPC478184
Intermediate Similarity 0.7134 NPC90723
Intermediate Similarity 0.7133 NPC330326
Intermediate Similarity 0.7133 NPC316069
Intermediate Similarity 0.7125 NPC201634
Intermediate Similarity 0.7124 NPC469786
Intermediate Similarity 0.7124 NPC469765
Intermediate Similarity 0.7124 NPC469760
Intermediate Similarity 0.7124 NPC141926
Intermediate Similarity 0.7124 NPC25008
Intermediate Similarity 0.7124 NPC259644
Intermediate Similarity 0.7124 NPC200214
Intermediate Similarity 0.7124 NPC469763
Intermediate Similarity 0.7124 NPC73952
Intermediate Similarity 0.7121 NPC473901
Intermediate Similarity 0.7097 NPC216643
Intermediate Similarity 0.7097 NPC167635
Intermediate Similarity 0.7097 NPC193740
Intermediate Similarity 0.7089 NPC274229
Intermediate Similarity 0.7086 NPC105811
Intermediate Similarity 0.7086 NPC477974
Intermediate Similarity 0.7078 NPC34844
Intermediate Similarity 0.7078 NPC70922
Intermediate Similarity 0.7078 NPC211572
Intermediate Similarity 0.7078 NPC80597
Intermediate Similarity 0.7078 NPC212376
Intermediate Similarity 0.7078 NPC75540
Intermediate Similarity 0.7071 NPC135488
Intermediate Similarity 0.7071 NPC250361
Intermediate Similarity 0.7051 NPC135141
Intermediate Similarity 0.7051 NPC206819
Intermediate Similarity 0.7051 NPC92796
Intermediate Similarity 0.7051 NPC318065
Intermediate Similarity 0.705 NPC122718
Intermediate Similarity 0.7032 NPC469785
Intermediate Similarity 0.703 NPC307191
Intermediate Similarity 0.7021 NPC165370
Intermediate Similarity 0.7019 NPC82331
Intermediate Similarity 0.7014 NPC322488
Intermediate Similarity 0.7013 NPC232798
Intermediate Similarity 0.7006 NPC279918
Intermediate Similarity 0.7 NPC471323
Remote Similarity 0.6987 NPC469762
Remote Similarity 0.6987 NPC129721
Remote Similarity 0.6986 NPC29702
Remote Similarity 0.6986 NPC218268
Remote Similarity 0.6974 NPC21605
Remote Similarity 0.6972 NPC473762
Remote Similarity 0.6972 NPC471589
Remote Similarity 0.6968 NPC476297
Remote Similarity 0.6968 NPC476219
Remote Similarity 0.6963 NPC476566
Remote Similarity 0.6962 NPC282231
Remote Similarity 0.6962 NPC124542
Remote Similarity 0.6962 NPC471177
Remote Similarity 0.6962 NPC59779
Remote Similarity 0.696 NPC213774
Remote Similarity 0.6959 NPC104483
Remote Similarity 0.6957 NPC97343
Remote Similarity 0.6954 NPC470440
Remote Similarity 0.695 NPC476140
Remote Similarity 0.6948 NPC70406
Remote Similarity 0.6946 NPC108011
Remote Similarity 0.6943 NPC477591
Remote Similarity 0.6943 NPC293487
Remote Similarity 0.6933 NPC280297
Remote Similarity 0.6933 NPC471579
Remote Similarity 0.6933 NPC20144
Remote Similarity 0.6923 NPC473587
Remote Similarity 0.6923 NPC302790
Remote Similarity 0.6918 NPC97367
Remote Similarity 0.6913 NPC284635
Remote Similarity 0.6909 NPC265710
Remote Similarity 0.6903 NPC251391

Drug Structure

External Identifiers

TTD   DIB014271
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  250.12
ALogP  -0.2987
MLogP  2.67
XLogP  4.381
HDA  4
HBD  1
Rotatable Bonds  5
TPSA  61.07
RO5 Violation  0