Drug Information

Drug ID:  NPD4890
Drug Name:  Ji-101
Molecular Formula:  C22H20BrN5O2
Canonical SMILES:  COc1ccc(cc1NC(=Nc1cccc2c1ccn2Cc1cc[nH]c(=N)c1)O)Br
Standard InCHI:  InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
Standard InCHIKey:  ZXBFYBLSJMEBEP-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4890

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 0.7703 NPC292958
Intermediate Similarity 0.7628 NPC475774
Intermediate Similarity 0.7371 NPC307963
Intermediate Similarity 0.7354 NPC128084
Intermediate Similarity 0.7324 NPC304187
Intermediate Similarity 0.7324 NPC477166
Intermediate Similarity 0.7277 NPC92111
Intermediate Similarity 0.7273 NPC285558
Intermediate Similarity 0.7252 NPC476465
Intermediate Similarity 0.7248 NPC19872
Intermediate Similarity 0.7244 NPC477610
Intermediate Similarity 0.7243 NPC473342
Intermediate Similarity 0.7243 NPC477167
Intermediate Similarity 0.723 NPC76748
Intermediate Similarity 0.7227 NPC476138
Intermediate Similarity 0.7227 NPC245816
Intermediate Similarity 0.722 NPC80596
Intermediate Similarity 0.7183 NPC296527
Intermediate Similarity 0.7175 NPC287208
Intermediate Similarity 0.7168 NPC162530
Intermediate Similarity 0.7143 NPC251090
Intermediate Similarity 0.7137 NPC314954
Intermediate Similarity 0.7124 NPC94157
Intermediate Similarity 0.711 NPC267928
Intermediate Similarity 0.7098 NPC477111
Intermediate Similarity 0.7094 NPC257851
Intermediate Similarity 0.7093 NPC266931
Intermediate Similarity 0.7091 NPC121772
Intermediate Similarity 0.7091 NPC303820
Intermediate Similarity 0.7091 NPC205254
Intermediate Similarity 0.7091 NPC23420
Intermediate Similarity 0.7091 NPC106771
Intermediate Similarity 0.7064 NPC222018
Intermediate Similarity 0.7059 NPC94211
Intermediate Similarity 0.7059 NPC52909
Intermediate Similarity 0.7059 NPC98685
Intermediate Similarity 0.7059 NPC475935
Intermediate Similarity 0.7056 NPC132642
Intermediate Similarity 0.7048 NPC26679
Intermediate Similarity 0.7043 NPC477609
Intermediate Similarity 0.7042 NPC30540
Intermediate Similarity 0.7027 NPC470678
Intermediate Similarity 0.7017 NPC180504
Intermediate Similarity 0.7009 NPC477113
Remote Similarity 0.6991 NPC185782
Remote Similarity 0.6986 NPC242209
Remote Similarity 0.6986 NPC13880
Remote Similarity 0.698 NPC117980
Remote Similarity 0.6979 NPC132631
Remote Similarity 0.6979 NPC103687
Remote Similarity 0.6975 NPC469554
Remote Similarity 0.6975 NPC101543
Remote Similarity 0.696 NPC475746
Remote Similarity 0.696 NPC113369
Remote Similarity 0.6957 NPC170114
Remote Similarity 0.6957 NPC470799
Remote Similarity 0.6957 NPC8022
Remote Similarity 0.6957 NPC288349
Remote Similarity 0.6944 NPC242928
Remote Similarity 0.6943 NPC476287
Remote Similarity 0.6937 NPC176538
Remote Similarity 0.693 NPC208284
Remote Similarity 0.6927 NPC99666
Remote Similarity 0.6923 NPC470501
Remote Similarity 0.692 NPC477607
Remote Similarity 0.692 NPC477608
Remote Similarity 0.6917 NPC24802
Remote Similarity 0.6913 NPC470549
Remote Similarity 0.6906 NPC232727
Remote Similarity 0.6897 NPC173080
Remote Similarity 0.6894 NPC167908
Remote Similarity 0.6892 NPC128823
Remote Similarity 0.6889 NPC264166
Remote Similarity 0.6889 NPC274291
Remote Similarity 0.6889 NPC165349
Remote Similarity 0.6889 NPC329708
Remote Similarity 0.6889 NPC118832
Remote Similarity 0.6889 NPC47059
Remote Similarity 0.6887 NPC42979
Remote Similarity 0.6886 NPC11464
Remote Similarity 0.6886 NPC167860
Remote Similarity 0.6886 NPC123976
Remote Similarity 0.6883 NPC142901
Remote Similarity 0.6883 NPC477110
Remote Similarity 0.688 NPC470502
Remote Similarity 0.6878 NPC473185
Remote Similarity 0.6875 NPC141053
Remote Similarity 0.6872 NPC82548
Remote Similarity 0.6872 NPC224764
Remote Similarity 0.6869 NPC176127
Remote Similarity 0.6867 NPC168209
Remote Similarity 0.6867 NPC193267
Remote Similarity 0.6867 NPC213530
Remote Similarity 0.6864 NPC125597
Remote Similarity 0.686 NPC17751
Remote Similarity 0.6858 NPC476121
Remote Similarity 0.6858 NPC476124
Remote Similarity 0.6855 NPC26543
Remote Similarity 0.6852 NPC171171
Remote Similarity 0.6851 NPC175150
Remote Similarity 0.6851 NPC243633
Remote Similarity 0.6849 NPC324149
Remote Similarity 0.6847 NPC239954
Remote Similarity 0.6842 NPC174672
Remote Similarity 0.6842 NPC174758
Remote Similarity 0.6837 NPC84478
Remote Similarity 0.6826 NPC207020
Remote Similarity 0.6822 NPC470503
Remote Similarity 0.6822 NPC130570
Remote Similarity 0.6822 NPC474798
Remote Similarity 0.682 NPC115595
Remote Similarity 0.6818 NPC84853
Remote Similarity 0.6818 NPC198673
Remote Similarity 0.6814 NPC470505
Remote Similarity 0.6812 NPC118511
Remote Similarity 0.6809 NPC473317
Remote Similarity 0.6806 NPC314002
Remote Similarity 0.6802 NPC77555
Remote Similarity 0.6786 NPC315957
Remote Similarity 0.6786 NPC329747
Remote Similarity 0.6781 NPC473513
Remote Similarity 0.678 NPC26850
Remote Similarity 0.6771 NPC168911
Remote Similarity 0.6765 NPC60006
Remote Similarity 0.6763 NPC177404
Remote Similarity 0.6759 NPC204717
Remote Similarity 0.6759 NPC108011
Remote Similarity 0.6753 NPC316981
Remote Similarity 0.6741 NPC476167
Remote Similarity 0.6741 NPC187558
Remote Similarity 0.674 NPC470500
Remote Similarity 0.674 NPC475070
Remote Similarity 0.6739 NPC199667
Remote Similarity 0.6737 NPC310118
Remote Similarity 0.6736 NPC157931
Remote Similarity 0.6729 NPC276540
Remote Similarity 0.6729 NPC233050
Remote Similarity 0.6726 NPC78767
Remote Similarity 0.6726 NPC473761
Remote Similarity 0.6726 NPC473814
Remote Similarity 0.6725 NPC475910
Remote Similarity 0.6723 NPC245348
Remote Similarity 0.6723 NPC17565
Remote Similarity 0.6722 NPC475253
Remote Similarity 0.672 NPC472031
Remote Similarity 0.672 NPC472067
Remote Similarity 0.672 NPC472066
Remote Similarity 0.6714 NPC63751
Remote Similarity 0.6713 NPC220765
Remote Similarity 0.6711 NPC329793
Remote Similarity 0.671 NPC242923
Remote Similarity 0.6709 NPC477114
Remote Similarity 0.6708 NPC471762
Remote Similarity 0.6708 NPC66777
Remote Similarity 0.6699 NPC280864
Remote Similarity 0.6696 NPC473181
Remote Similarity 0.6696 NPC192315
Remote Similarity 0.6695 NPC474195
Remote Similarity 0.6694 NPC49547
Remote Similarity 0.6682 NPC473764
Remote Similarity 0.6682 NPC284678
Remote Similarity 0.6682 NPC96890
Remote Similarity 0.6682 NPC184964
Remote Similarity 0.6682 NPC314940
Remote Similarity 0.6681 NPC473180
Remote Similarity 0.6681 NPC65277
Remote Similarity 0.6667 NPC106937
Remote Similarity 0.6667 NPC274982
Remote Similarity 0.6667 NPC233936
Remote Similarity 0.6667 NPC307191
Remote Similarity 0.6667 NPC476578
Remote Similarity 0.6667 NPC5145
Remote Similarity 0.6667 NPC49217
Remote Similarity 0.6667 NPC287437
Remote Similarity 0.6667 NPC4071
Remote Similarity 0.6667 NPC46580
Remote Similarity 0.6667 NPC476582
Remote Similarity 0.6667 NPC275292
Remote Similarity 0.6667 NPC216369
Remote Similarity 0.6667 NPC243381
Remote Similarity 0.6653 NPC473183
Remote Similarity 0.6653 NPC474196
Remote Similarity 0.6653 NPC473179
Remote Similarity 0.6653 NPC160666
Remote Similarity 0.6652 NPC70956
Remote Similarity 0.6652 NPC469592
Remote Similarity 0.6652 NPC471080
Remote Similarity 0.6652 NPC18348
Remote Similarity 0.6652 NPC243834
Remote Similarity 0.6651 NPC15102
Remote Similarity 0.6651 NPC311276
Remote Similarity 0.664 NPC314882
Remote Similarity 0.6639 NPC473184
Remote Similarity 0.6639 NPC216612
Remote Similarity 0.6638 NPC82053
Remote Similarity 0.6637 NPC93390
Remote Similarity 0.6637 NPC234197
Remote Similarity 0.6637 NPC477019
Remote Similarity 0.6634 NPC26872
Remote Similarity 0.6627 NPC208522

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  465.08
ALogP  0.423
MLogP  3
XLogP  5.112
HDA  6
HBD  4
Rotatable Bonds  9
TPSA  94.66
RO5 Violation  1