Drug Information

Drug ID:  NPD9598
Drug Name:  ABT-202
Molecular Formula:  C9H13N3
Canonical SMILES:  N[C@@H]1CCN(C1)c1cccnc1
Standard InCHI:  InChI=1S/C9H13N3/c10-8-3-5-12(7-8)9-2-1-4-11-6-9/h1-2,4,6,8H,3,5,7,10H2/t8-/m1/s1
Standard InCHIKey:  LVGMMVAWLISWJD-MRVPVSSYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9598

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 0.8629 NPC27740
Intermediate Similarity 0.8387 NPC265605
Intermediate Similarity 0.8387 NPC182570
Intermediate Similarity 0.8387 NPC48564
Intermediate Similarity 0.8246 NPC83987
Intermediate Similarity 0.8136 NPC231655
Intermediate Similarity 0.8125 NPC146373
Intermediate Similarity 0.8125 NPC166424
Intermediate Similarity 0.8125 NPC245244
Intermediate Similarity 0.7903 NPC84268
Intermediate Similarity 0.7872 NPC469811
Intermediate Similarity 0.7833 NPC76540
Intermediate Similarity 0.7817 NPC321911
Intermediate Similarity 0.7801 NPC63545
Intermediate Similarity 0.7787 NPC27802
Intermediate Similarity 0.7754 NPC110126
Intermediate Similarity 0.7746 NPC201380
Intermediate Similarity 0.7746 NPC179787
Intermediate Similarity 0.7737 NPC105127
Intermediate Similarity 0.7687 NPC282398
Intermediate Similarity 0.7664 NPC96102
Intermediate Similarity 0.7661 NPC235843
Intermediate Similarity 0.7655 NPC325903
Intermediate Similarity 0.7638 NPC240136
Intermediate Similarity 0.7638 NPC471402
Intermediate Similarity 0.7638 NPC297486
Intermediate Similarity 0.763 NPC82295
Intermediate Similarity 0.7626 NPC73767
Intermediate Similarity 0.7609 NPC84911
Intermediate Similarity 0.7537 NPC89490
Intermediate Similarity 0.7536 NPC29886
Intermediate Similarity 0.7536 NPC261195
Intermediate Similarity 0.7518 NPC476454
Intermediate Similarity 0.7482 NPC65408
Intermediate Similarity 0.7481 NPC329896
Intermediate Similarity 0.7481 NPC475105
Intermediate Similarity 0.7481 NPC475090
Intermediate Similarity 0.746 NPC473901
Intermediate Similarity 0.7447 NPC469779
Intermediate Similarity 0.7447 NPC469780
Intermediate Similarity 0.7447 NPC469767
Intermediate Similarity 0.7447 NPC469784
Intermediate Similarity 0.7447 NPC469768
Intermediate Similarity 0.7447 NPC469783
Intermediate Similarity 0.7447 NPC279081
Intermediate Similarity 0.7447 NPC469761
Intermediate Similarity 0.7442 NPC91958
Intermediate Similarity 0.7424 NPC46358
Intermediate Similarity 0.7417 NPC317105
Intermediate Similarity 0.741 NPC325252
Intermediate Similarity 0.7402 NPC143156
Intermediate Similarity 0.74 NPC122141
Intermediate Similarity 0.74 NPC470204
Intermediate Similarity 0.7397 NPC40070
Intermediate Similarity 0.7394 NPC469766
Intermediate Similarity 0.7383 NPC236711
Intermediate Similarity 0.7379 NPC470111
Intermediate Similarity 0.7372 NPC324611
Intermediate Similarity 0.7372 NPC471322
Intermediate Similarity 0.7372 NPC101165
Intermediate Similarity 0.7368 NPC476322
Intermediate Similarity 0.7351 NPC470203
Intermediate Similarity 0.7343 NPC190296
Intermediate Similarity 0.7338 NPC198988
Intermediate Similarity 0.7324 NPC115611
Intermediate Similarity 0.7324 NPC230002
Intermediate Similarity 0.7311 NPC213774
Intermediate Similarity 0.7308 NPC143603
Intermediate Similarity 0.7303 NPC478184
Intermediate Similarity 0.7293 NPC290094
Intermediate Similarity 0.7254 NPC88097
Intermediate Similarity 0.7241 NPC314372
Intermediate Similarity 0.7241 NPC159856
Intermediate Similarity 0.7237 NPC225018
Intermediate Similarity 0.7234 NPC150259
Intermediate Similarity 0.723 NPC470233
Intermediate Similarity 0.7219 NPC56765
Intermediate Similarity 0.7206 NPC471313
Intermediate Similarity 0.7206 NPC471311
Intermediate Similarity 0.7192 NPC143872
Intermediate Similarity 0.7192 NPC288838
Intermediate Similarity 0.7183 NPC104049
Intermediate Similarity 0.7179 NPC82331
Intermediate Similarity 0.7163 NPC218268
Intermediate Similarity 0.7152 NPC474958
Intermediate Similarity 0.7143 NPC274229
Intermediate Similarity 0.7143 NPC471957
Intermediate Similarity 0.7133 NPC476219
Intermediate Similarity 0.7133 NPC476297
Intermediate Similarity 0.7132 NPC202957
Intermediate Similarity 0.7132 NPC135488
Intermediate Similarity 0.7132 NPC169625
Intermediate Similarity 0.7124 NPC253687
Intermediate Similarity 0.7121 NPC11863
Intermediate Similarity 0.7113 NPC314102
Intermediate Similarity 0.7113 NPC251722
Intermediate Similarity 0.7105 NPC477591
Intermediate Similarity 0.7105 NPC293487
Intermediate Similarity 0.7101 NPC476131
Intermediate Similarity 0.709 NPC329825
Intermediate Similarity 0.709 NPC56856
Intermediate Similarity 0.7086 NPC476464
Intermediate Similarity 0.708 NPC306397
Intermediate Similarity 0.7067 NPC200214
Intermediate Similarity 0.705 NPC69914
Intermediate Similarity 0.7047 NPC53947
Intermediate Similarity 0.7047 NPC24678
Intermediate Similarity 0.7047 NPC105818
Intermediate Similarity 0.7044 NPC280852
Intermediate Similarity 0.7034 NPC63157
Intermediate Similarity 0.7034 NPC196580
Intermediate Similarity 0.7034 NPC473868
Intermediate Similarity 0.702 NPC34844
Intermediate Similarity 0.7007 NPC204141
Intermediate Similarity 0.7006 NPC97343
Intermediate Similarity 0.7 NPC216713
Intermediate Similarity 0.7 NPC256893
Intermediate Similarity 0.7 NPC470823
Remote Similarity 0.6993 NPC206819
Remote Similarity 0.6993 NPC318065
Remote Similarity 0.6986 NPC20144
Remote Similarity 0.6981 NPC471579
Remote Similarity 0.6972 NPC23215
Remote Similarity 0.6972 NPC291517
Remote Similarity 0.6968 NPC478182
Remote Similarity 0.6968 NPC90723
Remote Similarity 0.6966 NPC284635
Remote Similarity 0.6966 NPC59084
Remote Similarity 0.6959 NPC316069
Remote Similarity 0.6957 NPC212125
Remote Similarity 0.6954 NPC259644
Remote Similarity 0.6954 NPC25008
Remote Similarity 0.6954 NPC141926
Remote Similarity 0.6954 NPC469760
Remote Similarity 0.6954 NPC469763
Remote Similarity 0.6954 NPC469765
Remote Similarity 0.6954 NPC469786
Remote Similarity 0.6954 NPC73952
Remote Similarity 0.6923 NPC328029
Remote Similarity 0.6908 NPC211572
Remote Similarity 0.6908 NPC75540
Remote Similarity 0.6908 NPC70922
Remote Similarity 0.6908 NPC212376
Remote Similarity 0.6908 NPC80597
Remote Similarity 0.6906 NPC313823
Remote Similarity 0.6903 NPC478185
Remote Similarity 0.6897 NPC14223
Remote Similarity 0.6897 NPC315348
Remote Similarity 0.6897 NPC32002
Remote Similarity 0.6897 NPC316811
Remote Similarity 0.6894 NPC476566
Remote Similarity 0.6892 NPC285731
Remote Similarity 0.6892 NPC86288
Remote Similarity 0.6892 NPC470440
Remote Similarity 0.6887 NPC472260
Remote Similarity 0.6883 NPC41257
Remote Similarity 0.6879 NPC478183
Remote Similarity 0.6879 NPC56233
Remote Similarity 0.6875 NPC125746
Remote Similarity 0.6875 NPC317054
Remote Similarity 0.6875 NPC472288
Remote Similarity 0.6863 NPC469785
Remote Similarity 0.6857 NPC71236
Remote Similarity 0.6849 NPC2949
Remote Similarity 0.6839 NPC215584
Remote Similarity 0.6839 NPC279918
Remote Similarity 0.6839 NPC44773
Remote Similarity 0.6838 NPC41174
Remote Similarity 0.6831 NPC330326
Remote Similarity 0.6828 NPC169433
Remote Similarity 0.6818 NPC216643
Remote Similarity 0.6818 NPC286427
Remote Similarity 0.6818 NPC469897
Remote Similarity 0.6818 NPC469762
Remote Similarity 0.6812 NPC151489
Remote Similarity 0.6809 NPC22079
Remote Similarity 0.68 NPC21605
Remote Similarity 0.6795 NPC282231
Remote Similarity 0.6792 NPC32534
Remote Similarity 0.6792 NPC91895
Remote Similarity 0.6779 NPC467188
Remote Similarity 0.6774 NPC92796
Remote Similarity 0.6774 NPC135141
Remote Similarity 0.6768 NPC307191
Remote Similarity 0.6759 NPC471312
Remote Similarity 0.6731 NPC131718
Remote Similarity 0.6731 NPC473706
Remote Similarity 0.6714 NPC165370
Remote Similarity 0.671 NPC129721
Remote Similarity 0.669 NPC216159
Remote Similarity 0.669 NPC29702
Remote Similarity 0.669 NPC315320
Remote Similarity 0.6689 NPC105811
Remote Similarity 0.6688 NPC120070
Remote Similarity 0.6687 NPC108011
Remote Similarity 0.6687 NPC194411
Remote Similarity 0.6667 NPC230869
Remote Similarity 0.6667 NPC49954
Remote Similarity 0.6667 NPC471589
Remote Similarity 0.6667 NPC49217

Drug Structure

External Identifiers

TTD   DIB006670
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  163.11
ALogP  -1.0519
MLogP  2.12
XLogP  0.408
HDA  3
HBD  1
Rotatable Bonds  2
TPSA  42.15
RO5 Violation  0