Drug Information

Drug ID:  NPD7672
Drug Name:  Bedaquiline
Molecular Formula:  C32H31BrN2O2
Canonical SMILES:  COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)Br
Standard InCHI:  InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
Standard InCHIKey:  QUIJNHUBAXPXFS-XLJNKUFUSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7672

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 0.77 NPC280964
Intermediate Similarity 0.77 NPC114335
Intermediate Similarity 0.77 NPC141915
Intermediate Similarity 0.7692 NPC470931
Intermediate Similarity 0.7594 NPC26850
Intermediate Similarity 0.7538 NPC283152
Intermediate Similarity 0.7524 NPC11017
Intermediate Similarity 0.7512 NPC472111
Intermediate Similarity 0.75 NPC66083
Intermediate Similarity 0.7487 NPC288943
Intermediate Similarity 0.7465 NPC132642
Intermediate Similarity 0.7433 NPC26872
Intermediate Similarity 0.7431 NPC477532
Intermediate Similarity 0.7397 NPC280272
Intermediate Similarity 0.7387 NPC252251
Intermediate Similarity 0.7385 NPC477533
Intermediate Similarity 0.7383 NPC202605
Intermediate Similarity 0.7383 NPC112206
Intermediate Similarity 0.7382 NPC177404
Intermediate Similarity 0.7381 NPC329708
Intermediate Similarity 0.7381 NPC47059
Intermediate Similarity 0.7381 NPC274291
Intermediate Similarity 0.7381 NPC264166
Intermediate Similarity 0.7381 NPC118832
Intermediate Similarity 0.7381 NPC165349
Intermediate Similarity 0.7371 NPC290689
Intermediate Similarity 0.7358 NPC475910
Intermediate Similarity 0.7356 NPC329747
Intermediate Similarity 0.7347 NPC312872
Intermediate Similarity 0.7333 NPC223427
Intermediate Similarity 0.733 NPC473449
Intermediate Similarity 0.7324 NPC469589
Intermediate Similarity 0.7321 NPC477531
Intermediate Similarity 0.7308 NPC476582
Intermediate Similarity 0.7308 NPC476578
Intermediate Similarity 0.7308 NPC4071
Intermediate Similarity 0.7302 NPC94157
Intermediate Similarity 0.7299 NPC137929
Intermediate Similarity 0.7299 NPC36229
Intermediate Similarity 0.7299 NPC16452
Intermediate Similarity 0.7299 NPC164374
Intermediate Similarity 0.7299 NPC476581
Intermediate Similarity 0.7295 NPC70956
Intermediate Similarity 0.7295 NPC243834
Intermediate Similarity 0.7277 NPC209174
Intermediate Similarity 0.7273 NPC329793
Intermediate Similarity 0.7269 NPC478074
Intermediate Similarity 0.7268 NPC133140
Intermediate Similarity 0.7268 NPC195268
Intermediate Similarity 0.7265 NPC473185
Intermediate Similarity 0.7264 NPC476106
Intermediate Similarity 0.7256 NPC208284
Intermediate Similarity 0.7238 NPC267423
Intermediate Similarity 0.7233 NPC79293
Intermediate Similarity 0.7233 NPC279401
Intermediate Similarity 0.723 NPC193777
Intermediate Similarity 0.7228 NPC42591
Intermediate Similarity 0.7217 NPC285558
Intermediate Similarity 0.7215 NPC204446
Intermediate Similarity 0.7204 NPC475085
Intermediate Similarity 0.7204 NPC475112
Intermediate Similarity 0.7204 NPC291535
Intermediate Similarity 0.7189 NPC271215
Intermediate Similarity 0.7189 NPC149471
Intermediate Similarity 0.7189 NPC469592
Intermediate Similarity 0.7189 NPC471080
Intermediate Similarity 0.7183 NPC304183
Intermediate Similarity 0.7182 NPC193267
Intermediate Similarity 0.7182 NPC213530
Intermediate Similarity 0.7178 NPC62069
Intermediate Similarity 0.717 NPC469440
Intermediate Similarity 0.717 NPC475774
Intermediate Similarity 0.7168 NPC201508
Intermediate Similarity 0.7162 NPC118121
Intermediate Similarity 0.7156 NPC31930
Intermediate Similarity 0.715 NPC473178
Intermediate Similarity 0.7143 NPC48353
Intermediate Similarity 0.7136 NPC56618
Intermediate Similarity 0.7136 NPC470505
Intermediate Similarity 0.7136 NPC100079
Intermediate Similarity 0.7136 NPC23614
Intermediate Similarity 0.7136 NPC469594
Intermediate Similarity 0.713 NPC11464
Intermediate Similarity 0.713 NPC188420
Intermediate Similarity 0.713 NPC470020
Intermediate Similarity 0.713 NPC199667
Intermediate Similarity 0.713 NPC471304
Intermediate Similarity 0.7121 NPC471294
Intermediate Similarity 0.7118 NPC295228
Intermediate Similarity 0.7109 NPC249040
Intermediate Similarity 0.7109 NPC234197
Intermediate Similarity 0.7108 NPC204385
Intermediate Similarity 0.7105 NPC255800
Intermediate Similarity 0.7105 NPC96584
Intermediate Similarity 0.7104 NPC473179
Intermediate Similarity 0.7095 NPC72211
Intermediate Similarity 0.7093 NPC475253
Intermediate Similarity 0.7085 NPC122463
Intermediate Similarity 0.7085 NPC470501
Intermediate Similarity 0.7083 NPC473181
Intermediate Similarity 0.7078 NPC235076
Intermediate Similarity 0.7072 NPC174049
Intermediate Similarity 0.707 NPC313189
Intermediate Similarity 0.7064 NPC473180
Intermediate Similarity 0.7064 NPC202768
Intermediate Similarity 0.7064 NPC296482
Intermediate Similarity 0.7064 NPC251160
Intermediate Similarity 0.7064 NPC53069
Intermediate Similarity 0.7062 NPC128823
Intermediate Similarity 0.7062 NPC287437
Intermediate Similarity 0.7059 NPC174576
Intermediate Similarity 0.7054 NPC470503
Intermediate Similarity 0.705 NPC134586
Intermediate Similarity 0.7048 NPC224928
Intermediate Similarity 0.7045 NPC74969
Intermediate Similarity 0.7044 NPC176127
Intermediate Similarity 0.704 NPC310118
Intermediate Similarity 0.7033 NPC43787
Intermediate Similarity 0.7033 NPC205934
Intermediate Similarity 0.703 NPC478032
Intermediate Similarity 0.7028 NPC477019
Intermediate Similarity 0.7027 NPC46451
Intermediate Similarity 0.7023 NPC476121
Intermediate Similarity 0.7023 NPC476124
Intermediate Similarity 0.7023 NPC475841
Intermediate Similarity 0.7023 NPC474145
Intermediate Similarity 0.7015 NPC211997
Intermediate Similarity 0.7013 NPC473183
Intermediate Similarity 0.701 NPC84478
Intermediate Similarity 0.7009 NPC162484
Intermediate Similarity 0.7005 NPC201697
Intermediate Similarity 0.7004 NPC476997
Intermediate Similarity 0.7 NPC70259
Intermediate Similarity 0.7 NPC473184
Remote Similarity 0.6995 NPC476044
Remote Similarity 0.6995 NPC206201
Remote Similarity 0.6991 NPC202503
Remote Similarity 0.699 NPC118511
Remote Similarity 0.699 NPC159319
Remote Similarity 0.699 NPC473177
Remote Similarity 0.6986 NPC264176
Remote Similarity 0.6986 NPC472098
Remote Similarity 0.6986 NPC307963
Remote Similarity 0.6982 NPC96321
Remote Similarity 0.698 NPC232340
Remote Similarity 0.6979 NPC208522
Remote Similarity 0.6974 NPC476996
Remote Similarity 0.6974 NPC476998
Remote Similarity 0.6972 NPC167860
Remote Similarity 0.6972 NPC123976
Remote Similarity 0.6968 NPC170114
Remote Similarity 0.6965 NPC203754
Remote Similarity 0.6965 NPC150048
Remote Similarity 0.6964 NPC470502
Remote Similarity 0.6961 NPC133306
Remote Similarity 0.6955 NPC477610
Remote Similarity 0.6952 NPC131017
Remote Similarity 0.6952 NPC60553
Remote Similarity 0.695 NPC259545
Remote Similarity 0.6946 NPC168486
Remote Similarity 0.6946 NPC222592
Remote Similarity 0.6944 NPC323345
Remote Similarity 0.6944 NPC470164
Remote Similarity 0.6939 NPC47298
Remote Similarity 0.6939 NPC315214
Remote Similarity 0.6935 NPC126481
Remote Similarity 0.693 NPC476994
Remote Similarity 0.6926 NPC33064
Remote Similarity 0.6923 NPC470549
Remote Similarity 0.692 NPC128115
Remote Similarity 0.6919 NPC251090
Remote Similarity 0.6916 NPC200888
Remote Similarity 0.6912 NPC135549
Remote Similarity 0.691 NPC11408
Remote Similarity 0.6909 NPC96405
Remote Similarity 0.6909 NPC171409
Remote Similarity 0.6906 NPC473041
Remote Similarity 0.6906 NPC477609
Remote Similarity 0.6906 NPC173080
Remote Similarity 0.6904 NPC32028
Remote Similarity 0.69 NPC95240
Remote Similarity 0.69 NPC158129
Remote Similarity 0.6897 NPC472168
Remote Similarity 0.6893 NPC473189
Remote Similarity 0.6892 NPC183407
Remote Similarity 0.689 NPC469390
Remote Similarity 0.689 NPC92111
Remote Similarity 0.6887 NPC267928
Remote Similarity 0.6886 NPC304307
Remote Similarity 0.6886 NPC118559
Remote Similarity 0.6886 NPC124920
Remote Similarity 0.6886 NPC34580
Remote Similarity 0.6886 NPC261251
Remote Similarity 0.6886 NPC110151
Remote Similarity 0.6886 NPC470126
Remote Similarity 0.6884 NPC295898
Remote Similarity 0.6884 NPC135887
Remote Similarity 0.6884 NPC44161
Remote Similarity 0.6884 NPC199277
Remote Similarity 0.6883 NPC329631

Drug Structure

External Identifiers

TTD  
DrugBank   DB08903
ChEMBL   CHEMBL376488
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D09872
PubChem CID  
ChEBI   72292
CAS Number  843663-66-1

Drug Properties

Molecular Weight  554.16
ALogP  0.0317
MLogP  4.43
XLogP  10.875
HDA  3
HBD  1
Rotatable Bonds  13
TPSA  45.59
RO5 Violation  1