NPASS drugs

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.

Range	Similarity Score Range
0-0.1	398
0.1-0.2	1779
0.2-0.3	9887
0.3-0.4	4830
0.4-0.5	10299
0.5-0.6	2434
0.6-0.7	1129
0.7-0.8	134
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD7672 OpenBabel08211712032D 38 42 0 0 1 0 0 0 0 0999 V2000 -5.9212 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8021 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3138 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 -2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3138 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 -2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.4884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 3.9070 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 1.9535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 0.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 1.6918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 23 1 0 0 0 0 13 22 1 0 0 0 0 14 26 2 0 0 0 0 15 28 2 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 17 29 2 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 33 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 32 1 1 0 0 0 31 34 2 0 0 0 0 31 37 1 0 0 0 0 32 18 1 6 0 0 0 32 36 1 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

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