Drug Information

Drug ID:  NPD1900
Drug Name:  
Molecular Formula:  C16H14BrN3O2
Canonical SMILES:  COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)Br
Standard InCHI:  InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
Standard InCHIKey:  LSPANGZZENHZNJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1900

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 0.8312 NPC56271
Intermediate Similarity 0.7578 NPC162530
Intermediate Similarity 0.7366 NPC472031
Intermediate Similarity 0.7366 NPC472067
Intermediate Similarity 0.7366 NPC472066
Intermediate Similarity 0.7364 NPC135887
Intermediate Similarity 0.7364 NPC199277
Intermediate Similarity 0.7349 NPC195268
Intermediate Similarity 0.7349 NPC133140
Intermediate Similarity 0.7343 NPC312872
Intermediate Similarity 0.7301 NPC316981
Intermediate Similarity 0.7297 NPC16452
Intermediate Similarity 0.7297 NPC36229
Intermediate Similarity 0.7297 NPC476581
Intermediate Similarity 0.7284 NPC472068
Intermediate Similarity 0.7284 NPC130570
Intermediate Similarity 0.728 NPC30540
Intermediate Similarity 0.7273 NPC315957
Intermediate Similarity 0.7273 NPC234197
Intermediate Similarity 0.7269 NPC266931
Intermediate Similarity 0.7249 NPC473513
Intermediate Similarity 0.7227 NPC476582
Intermediate Similarity 0.7227 NPC476578
Intermediate Similarity 0.7227 NPC4071
Intermediate Similarity 0.722 NPC285558
Intermediate Similarity 0.7217 NPC173080
Intermediate Similarity 0.7196 NPC204385
Intermediate Similarity 0.717 NPC144114
Intermediate Similarity 0.7162 NPC31930
Intermediate Similarity 0.7137 NPC211416
Intermediate Similarity 0.7123 NPC131017
Intermediate Similarity 0.7117 NPC477019
Intermediate Similarity 0.7089 NPC206201
Intermediate Similarity 0.7085 NPC232727
Intermediate Similarity 0.7074 NPC202768
Intermediate Similarity 0.7074 NPC296482
Intermediate Similarity 0.7074 NPC53069
Intermediate Similarity 0.7074 NPC202605
Intermediate Similarity 0.7074 NPC112206
Intermediate Similarity 0.7061 NPC123976
Intermediate Similarity 0.7061 NPC167860
Intermediate Similarity 0.7059 NPC115595
Intermediate Similarity 0.704 NPC329747
Intermediate Similarity 0.704 NPC176538
Intermediate Similarity 0.704 NPC303374
Intermediate Similarity 0.7039 NPC308906
Intermediate Similarity 0.7022 NPC162484
Intermediate Similarity 0.7021 NPC280272
Intermediate Similarity 0.7004 NPC313189
Intermediate Similarity 0.7 NPC258773
Intermediate Similarity 0.7 NPC171409
Intermediate Similarity 0.7 NPC96405
Remote Similarity 0.6983 NPC295228
Remote Similarity 0.6976 NPC9729
Remote Similarity 0.6974 NPC476465
Remote Similarity 0.6972 NPC296527
Remote Similarity 0.6966 NPC193267
Remote Similarity 0.6966 NPC213530
Remote Similarity 0.6957 NPC208284
Remote Similarity 0.6952 NPC164664
Remote Similarity 0.6948 NPC51854
Remote Similarity 0.6947 NPC223427
Remote Similarity 0.6944 NPC84478
Remote Similarity 0.6941 NPC76748
Remote Similarity 0.694 NPC235076
Remote Similarity 0.693 NPC135549
Remote Similarity 0.693 NPC477891
Remote Similarity 0.6923 NPC307963
Remote Similarity 0.692 NPC287437
Remote Similarity 0.6913 NPC188420
Remote Similarity 0.6913 NPC290689
Remote Similarity 0.6909 NPC92111
Remote Similarity 0.6898 NPC176127
Remote Similarity 0.6894 NPC292958
Remote Similarity 0.6893 NPC26850
Remote Similarity 0.6889 NPC121772
Remote Similarity 0.6889 NPC329793
Remote Similarity 0.6888 NPC160666
Remote Similarity 0.6887 NPC208060
Remote Similarity 0.6883 NPC246518
Remote Similarity 0.6875 NPC471762
Remote Similarity 0.6861 NPC251090
Remote Similarity 0.6856 NPC193777
Remote Similarity 0.6853 NPC251160
Remote Similarity 0.6851 NPC23614
Remote Similarity 0.6851 NPC100079
Remote Similarity 0.6838 NPC170114
Remote Similarity 0.6833 NPC157931
Remote Similarity 0.6826 NPC475910
Remote Similarity 0.6826 NPC18348
Remote Similarity 0.6825 NPC278874
Remote Similarity 0.6824 NPC149471
Remote Similarity 0.6824 NPC271215
Remote Similarity 0.6824 NPC477610
Remote Similarity 0.6822 NPC46451
Remote Similarity 0.6818 NPC230805
Remote Similarity 0.6816 NPC326634
Remote Similarity 0.6812 NPC323345
Remote Similarity 0.6812 NPC470164
Remote Similarity 0.6805 NPC66777
Remote Similarity 0.68 NPC72211
Remote Similarity 0.6797 NPC201697
Remote Similarity 0.6795 NPC470549
Remote Similarity 0.6786 NPC13880
Remote Similarity 0.6781 NPC128084
Remote Similarity 0.6781 NPC471603
Remote Similarity 0.678 NPC473822
Remote Similarity 0.6768 NPC77101
Remote Similarity 0.6767 NPC471304
Remote Similarity 0.6763 NPC187145
Remote Similarity 0.6761 NPC105758
Remote Similarity 0.6761 NPC476688
Remote Similarity 0.6761 NPC41501
Remote Similarity 0.6761 NPC476686
Remote Similarity 0.6756 NPC70956
Remote Similarity 0.6756 NPC243834
Remote Similarity 0.6752 NPC471080
Remote Similarity 0.6752 NPC469592
Remote Similarity 0.6752 NPC236668
Remote Similarity 0.6748 NPC473183
Remote Similarity 0.6747 NPC316756
Remote Similarity 0.6736 NPC118121
Remote Similarity 0.6724 NPC174758
Remote Similarity 0.6723 NPC174049
Remote Similarity 0.6723 NPC146976
Remote Similarity 0.6714 NPC224632
Remote Similarity 0.6711 NPC222018
Remote Similarity 0.6711 NPC70259
Remote Similarity 0.6709 NPC204446
Remote Similarity 0.6709 NPC48353
Remote Similarity 0.6706 NPC270515
Remote Similarity 0.6697 NPC254762
Remote Similarity 0.6697 NPC66083
Remote Similarity 0.6695 NPC11464
Remote Similarity 0.6695 NPC60621
Remote Similarity 0.6681 NPC66815
Remote Similarity 0.6681 NPC478074
Remote Similarity 0.6681 NPC82548
Remote Similarity 0.6681 NPC17565
Remote Similarity 0.6667 NPC476121
Remote Similarity 0.6667 NPC285635
Remote Similarity 0.6667 NPC472289
Remote Similarity 0.6667 NPC43787
Remote Similarity 0.6667 NPC473184
Remote Similarity 0.6667 NPC476124
Remote Similarity 0.6667 NPC26872
Remote Similarity 0.6667 NPC205934
Remote Similarity 0.6652 NPC469589
Remote Similarity 0.6652 NPC99666
Remote Similarity 0.6639 NPC473041
Remote Similarity 0.6639 NPC469594
Remote Similarity 0.6639 NPC96321
Remote Similarity 0.6638 NPC267423
Remote Similarity 0.6637 NPC194967
Remote Similarity 0.6636 NPC62069
Remote Similarity 0.6636 NPC284559
Remote Similarity 0.6635 NPC177404
Remote Similarity 0.6625 NPC17305
Remote Similarity 0.6625 NPC310118
Remote Similarity 0.6624 NPC113369
Remote Similarity 0.6611 NPC250178
Remote Similarity 0.6609 NPC475112
Remote Similarity 0.6609 NPC475085
Remote Similarity 0.6609 NPC291535
Remote Similarity 0.6599 NPC208898
Remote Similarity 0.6598 NPC210434
Remote Similarity 0.6598 NPC122463
Remote Similarity 0.6595 NPC472111
Remote Similarity 0.6594 NPC19872
Remote Similarity 0.6584 NPC132631
Remote Similarity 0.6584 NPC60006
Remote Similarity 0.6584 NPC103687
Remote Similarity 0.6581 NPC185782
Remote Similarity 0.6581 NPC174672
Remote Similarity 0.658 NPC476138
Remote Similarity 0.658 NPC245816
Remote Similarity 0.657 NPC122436
Remote Similarity 0.657 NPC65277
Remote Similarity 0.6569 NPC477609
Remote Similarity 0.6568 NPC26679
Remote Similarity 0.6565 NPC476044
Remote Similarity 0.6559 NPC473182
Remote Similarity 0.6557 NPC110151
Remote Similarity 0.6557 NPC473185
Remote Similarity 0.6555 NPC274982
Remote Similarity 0.6555 NPC477110
Remote Similarity 0.6553 NPC470020
Remote Similarity 0.6552 NPC264166
Remote Similarity 0.6552 NPC274291
Remote Similarity 0.6552 NPC475070
Remote Similarity 0.6552 NPC118832
Remote Similarity 0.6552 NPC47059
Remote Similarity 0.6552 NPC329708
Remote Similarity 0.6552 NPC165349
Remote Similarity 0.6548 NPC477806
Remote Similarity 0.6548 NPC477796
Remote Similarity 0.6548 NPC477805
Remote Similarity 0.6548 NPC477795
Remote Similarity 0.6547 NPC46580
Remote Similarity 0.6545 NPC201508

Drug Structure

External Identifiers

TTD   DNC003889
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11246488
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  359.03
ALogP  0.3648
MLogP  2.56
XLogP  3.624
HDA  3
HBD  1
Rotatable Bonds  7
TPSA  56.27
RO5 Violation  0