Drug Information

Drug ID:  NPD1568
Drug Name:  
Molecular Formula:  C15H13N3O2
Canonical SMILES:  N#CC(C(=O)c1cccn1C)C(=Nc1ccccc1)O
Standard InCHI:  InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20)
Standard InCHIKey:  KBQUAIAGRLAZGP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1568

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 0.8 NPC472288
Intermediate Similarity 0.774 NPC295158
Intermediate Similarity 0.7669 NPC100726
Intermediate Similarity 0.7662 NPC71236
Intermediate Similarity 0.7636 NPC472260
Intermediate Similarity 0.7619 NPC80681
Intermediate Similarity 0.7576 NPC473878
Intermediate Similarity 0.7532 NPC291517
Intermediate Similarity 0.753 NPC217021
Intermediate Similarity 0.753 NPC470679
Intermediate Similarity 0.7528 NPC159125
Intermediate Similarity 0.75 NPC41717
Intermediate Similarity 0.7486 NPC469529
Intermediate Similarity 0.7486 NPC46895
Intermediate Similarity 0.7486 NPC469938
Intermediate Similarity 0.7446 NPC267343
Intermediate Similarity 0.7433 NPC81535
Intermediate Similarity 0.7416 NPC73994
Intermediate Similarity 0.7416 NPC61011
Intermediate Similarity 0.7407 NPC57398
Intermediate Similarity 0.7405 NPC195239
Intermediate Similarity 0.7405 NPC202812
Intermediate Similarity 0.7405 NPC157828
Intermediate Similarity 0.7405 NPC93390
Intermediate Similarity 0.7399 NPC114637
Intermediate Similarity 0.7377 NPC154339
Intermediate Similarity 0.7366 NPC11445
Intermediate Similarity 0.736 NPC248462
Intermediate Similarity 0.736 NPC126709
Intermediate Similarity 0.736 NPC248041
Intermediate Similarity 0.7356 NPC70949
Intermediate Similarity 0.7345 NPC267885
Intermediate Similarity 0.7337 NPC209362
Intermediate Similarity 0.7333 NPC467188
Intermediate Similarity 0.7326 NPC78767
Intermediate Similarity 0.7326 NPC242116
Intermediate Similarity 0.7326 NPC473814
Intermediate Similarity 0.7322 NPC209917
Intermediate Similarity 0.7321 NPC70406
Intermediate Similarity 0.7303 NPC64436
Intermediate Similarity 0.7303 NPC157583
Intermediate Similarity 0.7303 NPC83774
Intermediate Similarity 0.7293 NPC207851
Intermediate Similarity 0.7289 NPC302159
Intermediate Similarity 0.7288 NPC149155
Intermediate Similarity 0.7288 NPC203468
Intermediate Similarity 0.7288 NPC110500
Intermediate Similarity 0.7283 NPC265100
Intermediate Similarity 0.7278 NPC251391
Intermediate Similarity 0.7263 NPC55772
Intermediate Similarity 0.7263 NPC283219
Intermediate Similarity 0.7262 NPC471655
Intermediate Similarity 0.7261 NPC313823
Intermediate Similarity 0.7257 NPC78020
Intermediate Similarity 0.7251 NPC129721
Intermediate Similarity 0.7249 NPC474767
Intermediate Similarity 0.7246 NPC105811
Intermediate Similarity 0.7222 NPC150259
Intermediate Similarity 0.7213 NPC94752
Intermediate Similarity 0.7207 NPC145885
Intermediate Similarity 0.7207 NPC14113
Intermediate Similarity 0.7207 NPC84827
Intermediate Similarity 0.7207 NPC284775
Intermediate Similarity 0.7207 NPC111275
Intermediate Similarity 0.7202 NPC102664
Intermediate Similarity 0.7198 NPC477003
Intermediate Similarity 0.7196 NPC477041
Intermediate Similarity 0.7196 NPC477044
Intermediate Similarity 0.7182 NPC191415
Intermediate Similarity 0.7176 NPC259644
Intermediate Similarity 0.7176 NPC469763
Intermediate Similarity 0.7176 NPC73952
Intermediate Similarity 0.7176 NPC469786
Intermediate Similarity 0.7176 NPC25008
Intermediate Similarity 0.7176 NPC469760
Intermediate Similarity 0.7176 NPC469765
Intermediate Similarity 0.7174 NPC278434
Intermediate Similarity 0.7168 NPC100104
Intermediate Similarity 0.7168 NPC470680
Intermediate Similarity 0.7166 NPC473821
Intermediate Similarity 0.716 NPC313889
Intermediate Similarity 0.7158 NPC282103
Intermediate Similarity 0.7151 NPC473763
Intermediate Similarity 0.7151 NPC117244
Intermediate Similarity 0.7135 NPC80597
Intermediate Similarity 0.7135 NPC75540
Intermediate Similarity 0.7135 NPC212376
Intermediate Similarity 0.7135 NPC70922
Intermediate Similarity 0.7135 NPC211572
Intermediate Similarity 0.7127 NPC477042
Intermediate Similarity 0.712 NPC235684
Intermediate Similarity 0.712 NPC118084
Intermediate Similarity 0.7105 NPC474916
Intermediate Similarity 0.7104 NPC228835
Intermediate Similarity 0.7101 NPC123906
Intermediate Similarity 0.7099 NPC23215
Intermediate Similarity 0.7098 NPC98715
Intermediate Similarity 0.7097 NPC83111
Intermediate Similarity 0.7088 NPC113626
Intermediate Similarity 0.7086 NPC311276
Intermediate Similarity 0.7076 NPC281094
Intermediate Similarity 0.7072 NPC213468
Intermediate Similarity 0.7068 NPC477045
Intermediate Similarity 0.7065 NPC241025
Intermediate Similarity 0.7062 NPC472259
Intermediate Similarity 0.7053 NPC227582
Intermediate Similarity 0.7053 NPC74153
Intermediate Similarity 0.7052 NPC213914
Intermediate Similarity 0.7052 NPC469762
Intermediate Similarity 0.7045 NPC233380
Intermediate Similarity 0.7039 NPC477976
Intermediate Similarity 0.7035 NPC33229
Intermediate Similarity 0.7033 NPC15840
Intermediate Similarity 0.7033 NPC24864
Intermediate Similarity 0.7029 NPC282231
Intermediate Similarity 0.7024 NPC314372
Intermediate Similarity 0.7021 NPC47190
Intermediate Similarity 0.7021 NPC472292
Intermediate Similarity 0.7019 NPC324611
Intermediate Similarity 0.7017 NPC237188
Intermediate Similarity 0.7016 NPC149708
Intermediate Similarity 0.7015 NPC472285
Intermediate Similarity 0.7011 NPC474492
Intermediate Similarity 0.7006 NPC474561
Intermediate Similarity 0.7006 NPC49954
Intermediate Similarity 0.7006 NPC190296
Intermediate Similarity 0.7006 NPC160105
Intermediate Similarity 0.7 NPC472293
Intermediate Similarity 0.7 NPC139763
Remote Similarity 0.6994 NPC469785
Remote Similarity 0.699 NPC225821
Remote Similarity 0.699 NPC46225
Remote Similarity 0.6983 NPC273532
Remote Similarity 0.6981 NPC471313
Remote Similarity 0.6981 NPC471311
Remote Similarity 0.6978 NPC11126
Remote Similarity 0.6977 NPC312860
Remote Similarity 0.6975 NPC322488
Remote Similarity 0.6974 NPC477043
Remote Similarity 0.6973 NPC476423
Remote Similarity 0.6971 NPC279918
Remote Similarity 0.6971 NPC131718
Remote Similarity 0.6968 NPC138370
Remote Similarity 0.6968 NPC476460
Remote Similarity 0.6959 NPC328318
Remote Similarity 0.6959 NPC143977
Remote Similarity 0.6959 NPC328596
Remote Similarity 0.6954 NPC258062
Remote Similarity 0.6954 NPC127677
Remote Similarity 0.6952 NPC213629
Remote Similarity 0.6952 NPC255909
Remote Similarity 0.6949 NPC42372
Remote Similarity 0.6943 NPC121327
Remote Similarity 0.6943 NPC252338
Remote Similarity 0.694 NPC471997
Remote Similarity 0.6936 NPC229055
Remote Similarity 0.6935 NPC315555
Remote Similarity 0.6935 NPC62749
Remote Similarity 0.6927 NPC171317
Remote Similarity 0.6923 NPC234987
Remote Similarity 0.6919 NPC271862
Remote Similarity 0.6914 NPC230869
Remote Similarity 0.6914 NPC293487
Remote Similarity 0.6911 NPC472116
Remote Similarity 0.6911 NPC179701
Remote Similarity 0.6909 NPC65408
Remote Similarity 0.6906 NPC293216
Remote Similarity 0.6902 NPC71037
Remote Similarity 0.6897 NPC74357
Remote Similarity 0.6895 NPC472210
Remote Similarity 0.6895 NPC247735
Remote Similarity 0.6895 NPC472295
Remote Similarity 0.6895 NPC269886
Remote Similarity 0.6895 NPC81802
Remote Similarity 0.6893 NPC40779
Remote Similarity 0.6893 NPC478182
Remote Similarity 0.6891 NPC472296
Remote Similarity 0.6891 NPC472297
Remote Similarity 0.6889 NPC253810
Remote Similarity 0.6886 NPC279081
Remote Similarity 0.6875 NPC262898
Remote Similarity 0.6875 NPC473706
Remote Similarity 0.6875 NPC106824
Remote Similarity 0.6865 NPC102755
Remote Similarity 0.6864 NPC230085
Remote Similarity 0.6864 NPC159630
Remote Similarity 0.6862 NPC321708
Remote Similarity 0.6854 NPC115232
Remote Similarity 0.6853 NPC317373
Remote Similarity 0.6851 NPC314603
Remote Similarity 0.6848 NPC328029
Remote Similarity 0.6845 NPC114033
Remote Similarity 0.6845 NPC58268
Remote Similarity 0.6845 NPC129412
Remote Similarity 0.6845 NPC101130
Remote Similarity 0.6839 NPC472284
Remote Similarity 0.6839 NPC263455
Remote Similarity 0.6839 NPC131887
Remote Similarity 0.6834 NPC61038
Remote Similarity 0.6833 NPC65080

Drug Structure

External Identifiers

TTD   DIB007048
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  267.10
ALogP  -0.3399
MLogP  2.56
XLogP  2.522
HDA  5
HBD  1
Rotatable Bonds  6
TPSA  78.38
RO5 Violation  0