NPASS drugs

Drug Information

Drug ID:	NPD6969
Drug Name:	Bgt-226
Molecular Formula:	C28H25F3N6O2
Canonical SMILES:	COc1ccc(cn1)c1ccc2c(c1)c1c(cn2)n(c(=O)n1c1ccc(c(c1)C(F)(F)F)N1CCNCC1)C
Standard InCHI:	InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3
Standard InCHIKey:	BMMXYEBLEBULND-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6969

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	575
0.1-0.2	4072
0.2-0.3	8795
0.3-0.4	11971
0.4-0.5	2622
0.5-0.6	1678
0.6-0.7	1070
0.7-0.8	107
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	0.7844	NPC123976
Intermediate Similarity	0.7844	NPC167860
Intermediate Similarity	0.7841	NPC314954
Intermediate Similarity	0.7808	NPC208284
Intermediate Similarity	0.7644	NPC213530
Intermediate Similarity	0.7644	NPC193267
Intermediate Similarity	0.7615	NPC285558
Intermediate Similarity	0.7593	NPC176538
Intermediate Similarity	0.7564	NPC295228
Intermediate Similarity	0.7558	NPC232727
Intermediate Similarity	0.7511	NPC82548
Intermediate Similarity	0.7477	NPC174758
Intermediate Similarity	0.7436	NPC101543
Intermediate Similarity	0.7436	NPC469554
Intermediate Similarity	0.7431	NPC19872
Intermediate Similarity	0.7409	NPC245816
Intermediate Similarity	0.7409	NPC476138
Intermediate Similarity	0.7404	NPC180504
Intermediate Similarity	0.7401	NPC304926
Intermediate Similarity	0.7401	NPC476041
Intermediate Similarity	0.7399	NPC174672
Intermediate Similarity	0.7383	NPC92111
Intermediate Similarity	0.7357	NPC170114
Intermediate Similarity	0.7354	NPC287208
Intermediate Similarity	0.7352	NPC315957
Intermediate Similarity	0.7336	NPC76748
Intermediate Similarity	0.7315	NPC307963
Intermediate Similarity	0.7313	NPC470549
Intermediate Similarity	0.7297	NPC475070
Intermediate Similarity	0.7294	NPC267928
Intermediate Similarity	0.729	NPC296527
Intermediate Similarity	0.7281	NPC274982
Intermediate Similarity	0.7273	NPC329793
Intermediate Similarity	0.7273	NPC121772
Intermediate Similarity	0.7269	NPC324149
Intermediate Similarity	0.7261	NPC17565
Intermediate Similarity	0.7257	NPC141053
Intermediate Similarity	0.7235	NPC198673
Intermediate Similarity	0.7227	NPC287437
Intermediate Similarity	0.7225	NPC94157
Intermediate Similarity	0.7225	NPC26679
Intermediate Similarity	0.7224	NPC26543
Intermediate Similarity	0.7208	NPC30540
Intermediate Similarity	0.72	NPC476465
Intermediate Similarity	0.72	NPC477111
Intermediate Similarity	0.7198	NPC310118
Intermediate Similarity	0.7195	NPC329747
Intermediate Similarity	0.7193	NPC476287
Intermediate Similarity	0.7183	NPC284678
Intermediate Similarity	0.7182	NPC168911
Intermediate Similarity	0.7175	NPC475774
Intermediate Similarity	0.7175	NPC223427
Intermediate Similarity	0.7168	NPC185782
Intermediate Similarity	0.7167	NPC280272
Intermediate Similarity	0.7149	NPC103687
Intermediate Similarity	0.7149	NPC132631
Intermediate Similarity	0.7143	NPC329708
Intermediate Similarity	0.7143	NPC118832
Intermediate Similarity	0.7143	NPC165349
Intermediate Similarity	0.7143	NPC264166
Intermediate Similarity	0.7143	NPC274291
Intermediate Similarity	0.7143	NPC47059
Intermediate Similarity	0.7137	NPC65277
Intermediate Similarity	0.7137	NPC101350
Intermediate Similarity	0.7124	NPC475910
Intermediate Similarity	0.7124	NPC60621
Intermediate Similarity	0.7119	NPC477067
Intermediate Similarity	0.7119	NPC478082
Intermediate Similarity	0.7111	NPC470164
Intermediate Similarity	0.7111	NPC323345
Intermediate Similarity	0.7111	NPC477113
Intermediate Similarity	0.7107	NPC477861
Intermediate Similarity	0.7104	NPC239954
Intermediate Similarity	0.71	NPC305984
Intermediate Similarity	0.7095	NPC235685
Intermediate Similarity	0.7091	NPC251090
Intermediate Similarity	0.7083	NPC24802
Intermediate Similarity	0.7082	NPC472099
Intermediate Similarity	0.7082	NPC323969
Intermediate Similarity	0.7072	NPC476582
Intermediate Similarity	0.7072	NPC476578
Intermediate Similarity	0.7072	NPC4071
Intermediate Similarity	0.7071	NPC49547
Intermediate Similarity	0.7067	NPC470500
Intermediate Similarity	0.7064	NPC322482
Intermediate Similarity	0.7064	NPC122436
Intermediate Similarity	0.7061	NPC199667
Intermediate Similarity	0.7061	NPC5145
Intermediate Similarity	0.7061	NPC471304
Intermediate Similarity	0.7049	NPC478081
Intermediate Similarity	0.7046	NPC110151
Intermediate Similarity	0.7043	NPC271215
Intermediate Similarity	0.7043	NPC149471
Intermediate Similarity	0.7043	NPC266931
Intermediate Similarity	0.7035	NPC472111
Intermediate Similarity	0.7033	NPC475666
Intermediate Similarity	0.7026	NPC469727
Intermediate Similarity	0.7021	NPC216612
Intermediate Similarity	0.702	NPC142385
Intermediate Similarity	0.7018	NPC473181
Intermediate Similarity	0.7014	NPC13880
Intermediate Similarity	0.7009	NPC132642
Intermediate Similarity	0.7008	NPC477066
Intermediate Similarity	0.7004	NPC17437
Intermediate Similarity	0.7004	NPC470018
Intermediate Similarity	0.7004	NPC313189
Intermediate Similarity	0.7	NPC473180
Remote Similarity	0.6992	NPC81939
Remote Similarity	0.6992	NPC130570
Remote Similarity	0.6992	NPC208522
Remote Similarity	0.6991	NPC476581
Remote Similarity	0.6991	NPC16452
Remote Similarity	0.6991	NPC36229
Remote Similarity	0.6987	NPC290689
Remote Similarity	0.6987	NPC188420
Remote Similarity	0.6987	NPC11464
Remote Similarity	0.6983	NPC477110
Remote Similarity	0.6983	NPC470799
Remote Similarity	0.6983	NPC8022
Remote Similarity	0.698	NPC72905
Remote Similarity	0.6975	NPC74575
Remote Similarity	0.6975	NPC157931
Remote Similarity	0.6975	NPC6215
Remote Similarity	0.697	NPC478074
Remote Similarity	0.6951	NPC72211
Remote Similarity	0.6946	NPC471762
Remote Similarity	0.6944	NPC53534
Remote Similarity	0.6936	NPC477533
Remote Similarity	0.6933	NPC227908
Remote Similarity	0.6933	NPC2497
Remote Similarity	0.6926	NPC296482
Remote Similarity	0.6926	NPC251160
Remote Similarity	0.6926	NPC202768
Remote Similarity	0.6926	NPC53069
Remote Similarity	0.6923	NPC23614
Remote Similarity	0.6923	NPC100079
Remote Similarity	0.6913	NPC470020
Remote Similarity	0.691	NPC183407
Remote Similarity	0.6906	NPC243834
Remote Similarity	0.6906	NPC70956
Remote Similarity	0.6903	NPC211813
Remote Similarity	0.6901	NPC280852
Remote Similarity	0.6897	NPC469592
Remote Similarity	0.6897	NPC162530
Remote Similarity	0.6897	NPC471080
Remote Similarity	0.6895	NPC242928
Remote Similarity	0.6894	NPC292958
Remote Similarity	0.6889	NPC249040
Remote Similarity	0.6889	NPC234197
Remote Similarity	0.6888	NPC260434
Remote Similarity	0.6878	NPC99666
Remote Similarity	0.6878	NPC133140
Remote Similarity	0.6878	NPC195268
Remote Similarity	0.6878	NPC162748
Remote Similarity	0.6878	NPC476219
Remote Similarity	0.6875	NPC212213
Remote Similarity	0.6875	NPC265576
Remote Similarity	0.6875	NPC311906
Remote Similarity	0.6872	NPC53144
Remote Similarity	0.6872	NPC476518
Remote Similarity	0.687	NPC99891
Remote Similarity	0.6867	NPC235076
Remote Similarity	0.6867	NPC237740
Remote Similarity	0.6867	NPC471891
Remote Similarity	0.6861	NPC70259
Remote Similarity	0.6858	NPC31930
Remote Similarity	0.6856	NPC135549
Remote Similarity	0.6853	NPC264176
Remote Similarity	0.6853	NPC137353
Remote Similarity	0.6853	NPC471603
Remote Similarity	0.6851	NPC96321
Remote Similarity	0.6851	NPC473041
Remote Similarity	0.6844	NPC476167
Remote Similarity	0.6844	NPC477549
Remote Similarity	0.684	NPC14651
Remote Similarity	0.684	NPC121658
Remote Similarity	0.6838	NPC152768
Remote Similarity	0.6838	NPC148183
Remote Similarity	0.6838	NPC251936
Remote Similarity	0.6835	NPC473189
Remote Similarity	0.6833	NPC473185
Remote Similarity	0.6833	NPC257851
Remote Similarity	0.6828	NPC295898
Remote Similarity	0.6822	NPC46451
Remote Similarity	0.682	NPC48938
Remote Similarity	0.682	NPC176127
Remote Similarity	0.6818	NPC475253
Remote Similarity	0.6818	NPC476451
Remote Similarity	0.6816	NPC43787
Remote Similarity	0.6816	NPC205934
Remote Similarity	0.6816	NPC28945
Remote Similarity	0.6816	NPC184225
Remote Similarity	0.6816	NPC131017
Remote Similarity	0.6814	NPC11017
Remote Similarity	0.6814	NPC477019
Remote Similarity	0.6812	NPC26850
Remote Similarity	0.681	NPC242923
Remote Similarity	0.6805	NPC253580
Remote Similarity	0.6805	NPC66777
Remote Similarity	0.6804	NPC171171

Drug Structure

NPD6969 OpenBabel08211711352D 40 45 0 0 0 0 0 0 0 0999 V2000 2.0704 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -6.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -1.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 1.3795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 0.4013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 2.0215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 -1.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -3.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 -0.8316 0.0000 N 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 -0.0933 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -5.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 -1.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 39 1 0 0 0 0 3 6 2 0 0 0 0 3 17 1 0 0 0 0 4 8 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 36 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 24 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 33 2 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 34 2 0 0 0 0 25 39 1 0 0 0 0 26 37 1 0 0 0 0 27 35 1 0 0 0 0 27 37 1 0 0 0 0 27 38 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001086
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11978790
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.20
ALogP	0.1601
MLogP	3.33
XLogP	4.596
HDA	7
HBD	1
Rotatable Bonds	10
TPSA	73.83
RO5 Violation	0