NPASS drugs

Drug Information

Drug ID:	NPD6961
Drug Name:	JSM-10292
Molecular Formula:	C28H24F3N5O2
Canonical SMILES:	Cc1cc(c2n[nH]cc2C)c2c(n1)c(ccc2)OCc1c(C)ccnc1Cn1cccc(c1=O)C(F)(F)F
Standard InCHI:	InChI=1S/C28H24F3N5O2/c1-16-9-10-32-23(14-36-11-5-7-22(27(36)37)28(29,30)31)21(16)15-38-24-8-4-6-19-20(12-18(3)34-26(19)24)25-17(2)13-33-35-25/h4-13H,14-15H2,1-3H3,(H,33,35)
Standard InCHIKey:	KFVOKCIYVVCZGF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6961

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	545
0.1-0.2	3593
0.2-0.3	9301
0.3-0.4	11577
0.4-0.5	3115
0.5-0.6	1797
0.6-0.7	871
0.7-0.8	89
0.8-0.85	2
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	0.822	NPC180504
Intermediate Similarity	0.8008	NPC26543
Intermediate Similarity	0.7875	NPC469554
Intermediate Similarity	0.7817	NPC287208
Intermediate Similarity	0.7739	NPC82548
Intermediate Similarity	0.7727	NPC101543
Intermediate Similarity	0.7725	NPC476287
Intermediate Similarity	0.7682	NPC26679
Intermediate Similarity	0.7676	NPC314954
Intermediate Similarity	0.7642	NPC476138
Intermediate Similarity	0.7642	NPC245816
Intermediate Similarity	0.7623	NPC141053
Intermediate Similarity	0.7554	NPC174758
Intermediate Similarity	0.7554	NPC174672
Intermediate Similarity	0.7554	NPC185782
Intermediate Similarity	0.75	NPC53534
Intermediate Similarity	0.7462	NPC152620
Intermediate Similarity	0.7419	NPC477549
Intermediate Similarity	0.7417	NPC17565
Intermediate Similarity	0.7414	NPC475774
Intermediate Similarity	0.7409	NPC329631
Intermediate Similarity	0.7382	NPC285558
Intermediate Similarity	0.7373	NPC167860
Intermediate Similarity	0.7373	NPC123976
Intermediate Similarity	0.7366	NPC65277
Intermediate Similarity	0.7364	NPC470799
Intermediate Similarity	0.7364	NPC274982
Intermediate Similarity	0.7364	NPC8022
Intermediate Similarity	0.7359	NPC19872
Intermediate Similarity	0.7352	NPC472434
Intermediate Similarity	0.7347	NPC257851
Intermediate Similarity	0.7325	NPC198673
Intermediate Similarity	0.7314	NPC472099
Intermediate Similarity	0.7311	NPC94157
Intermediate Similarity	0.7284	NPC176538
Intermediate Similarity	0.7276	NPC157931
Intermediate Similarity	0.7273	NPC168911
Intermediate Similarity	0.7273	NPC213530
Intermediate Similarity	0.7273	NPC193267
Intermediate Similarity	0.7259	NPC472435
Intermediate Similarity	0.724	NPC39370
Intermediate Similarity	0.7233	NPC99891
Intermediate Similarity	0.7233	NPC148889
Intermediate Similarity	0.7229	NPC267928
Intermediate Similarity	0.7229	NPC196718
Intermediate Similarity	0.7229	NPC473186
Intermediate Similarity	0.7208	NPC162530
Intermediate Similarity	0.7198	NPC239954
Intermediate Similarity	0.7189	NPC475253
Intermediate Similarity	0.7176	NPC472436
Intermediate Similarity	0.7172	NPC132642
Intermediate Similarity	0.7162	NPC92111
Intermediate Similarity	0.716	NPC102593
Intermediate Similarity	0.716	NPC471891
Intermediate Similarity	0.7149	NPC211813
Intermediate Similarity	0.7143	NPC476465
Intermediate Similarity	0.7131	NPC292958
Intermediate Similarity	0.7125	NPC208284
Intermediate Similarity	0.7118	NPC76748
Intermediate Similarity	0.7114	NPC216612
Intermediate Similarity	0.7108	NPC471762
Intermediate Similarity	0.7106	NPC232727
Intermediate Similarity	0.71	NPC307963
Intermediate Similarity	0.7095	NPC264176
Intermediate Similarity	0.7094	NPC287437
Intermediate Similarity	0.7093	NPC161801
Intermediate Similarity	0.7092	NPC49547
Intermediate Similarity	0.7087	NPC101350
Intermediate Similarity	0.7083	NPC5145
Intermediate Similarity	0.7076	NPC295898
Intermediate Similarity	0.7074	NPC296527
Intermediate Similarity	0.7072	NPC258048
Intermediate Similarity	0.707	NPC72905
Intermediate Similarity	0.7059	NPC472111
Intermediate Similarity	0.7052	NPC260434
Intermediate Similarity	0.7049	NPC305984
Intermediate Similarity	0.7047	NPC235685
Intermediate Similarity	0.7043	NPC142385
Intermediate Similarity	0.7039	NPC251090
Intermediate Similarity	0.7039	NPC194967
Intermediate Similarity	0.7028	NPC470018
Intermediate Similarity	0.7025	NPC472098
Intermediate Similarity	0.7021	NPC476167
Intermediate Similarity	0.702	NPC30540
Intermediate Similarity	0.7016	NPC322482
Intermediate Similarity	0.7008	NPC152768
Intermediate Similarity	0.7008	NPC148183
Intermediate Similarity	0.7008	NPC477110
Intermediate Similarity	0.7008	NPC295228
Intermediate Similarity	0.7	NPC74575
Intermediate Similarity	0.7	NPC473185
Remote Similarity	0.6992	NPC329793
Remote Similarity	0.6987	NPC470164
Remote Similarity	0.6987	NPC323345
Remote Similarity	0.6984	NPC476451
Remote Similarity	0.698	NPC472061
Remote Similarity	0.6979	NPC192315
Remote Similarity	0.6979	NPC212213
Remote Similarity	0.6975	NPC200836
Remote Similarity	0.6975	NPC53144
Remote Similarity	0.6972	NPC66777
Remote Similarity	0.6964	NPC128115
Remote Similarity	0.696	NPC24370
Remote Similarity	0.696	NPC319232
Remote Similarity	0.6957	NPC314222
Remote Similarity	0.6957	NPC196449
Remote Similarity	0.6953	NPC475190
Remote Similarity	0.6951	NPC303658
Remote Similarity	0.6948	NPC122436
Remote Similarity	0.6947	NPC137353
Remote Similarity	0.6946	NPC329708
Remote Similarity	0.6946	NPC470930
Remote Similarity	0.6946	NPC118832
Remote Similarity	0.6946	NPC47059
Remote Similarity	0.6946	NPC165349
Remote Similarity	0.6946	NPC264166
Remote Similarity	0.6946	NPC274291
Remote Similarity	0.6946	NPC475070
Remote Similarity	0.6942	NPC290689
Remote Similarity	0.6939	NPC170114
Remote Similarity	0.6938	NPC473312
Remote Similarity	0.6935	NPC60621
Remote Similarity	0.6929	NPC477111
Remote Similarity	0.6926	NPC469592
Remote Similarity	0.6926	NPC471080
Remote Similarity	0.692	NPC21638
Remote Similarity	0.692	NPC121772
Remote Similarity	0.6914	NPC184680
Remote Similarity	0.6914	NPC184225
Remote Similarity	0.6911	NPC75179
Remote Similarity	0.6911	NPC476041
Remote Similarity	0.6911	NPC473513
Remote Similarity	0.6911	NPC304926
Remote Similarity	0.6905	NPC311906
Remote Similarity	0.6902	NPC24802
Remote Similarity	0.6898	NPC470549
Remote Similarity	0.6892	NPC103687
Remote Similarity	0.6892	NPC132631
Remote Similarity	0.6887	NPC470785
Remote Similarity	0.6885	NPC208522
Remote Similarity	0.6883	NPC173080
Remote Similarity	0.6878	NPC4071
Remote Similarity	0.6878	NPC476578
Remote Similarity	0.6878	NPC476582
Remote Similarity	0.6875	NPC476581
Remote Similarity	0.6875	NPC16452
Remote Similarity	0.6875	NPC36229
Remote Similarity	0.6872	NPC471304
Remote Similarity	0.6872	NPC199667
Remote Similarity	0.6867	NPC310118
Remote Similarity	0.6863	NPC323752
Remote Similarity	0.6857	NPC151781
Remote Similarity	0.6857	NPC316181
Remote Similarity	0.6857	NPC74562
Remote Similarity	0.6856	NPC176127
Remote Similarity	0.6854	NPC478006
Remote Similarity	0.6853	NPC242928
Remote Similarity	0.6849	NPC315957
Remote Similarity	0.6848	NPC15801
Remote Similarity	0.6846	NPC477113
Remote Similarity	0.6844	NPC187501
Remote Similarity	0.6842	NPC469727
Remote Similarity	0.6838	NPC194740
Remote Similarity	0.6833	NPC223427
Remote Similarity	0.6831	NPC473181
Remote Similarity	0.6831	NPC469589
Remote Similarity	0.6827	NPC323969
Remote Similarity	0.6826	NPC284678
Remote Similarity	0.6822	NPC13880
Remote Similarity	0.6822	NPC470784
Remote Similarity	0.6818	NPC313189
Remote Similarity	0.6816	NPC118940
Remote Similarity	0.6816	NPC296482
Remote Similarity	0.6816	NPC53069
Remote Similarity	0.6816	NPC202768
Remote Similarity	0.6816	NPC473180
Remote Similarity	0.6815	NPC131885
Remote Similarity	0.6815	NPC469594
Remote Similarity	0.6812	NPC474798
Remote Similarity	0.6811	NPC326363
Remote Similarity	0.6807	NPC128823
Remote Similarity	0.6803	NPC85273
Remote Similarity	0.6803	NPC470020
Remote Similarity	0.6802	NPC476161
Remote Similarity	0.6801	NPC478009
Remote Similarity	0.6801	NPC478010
Remote Similarity	0.6798	NPC110151
Remote Similarity	0.6795	NPC477861
Remote Similarity	0.679	NPC475910
Remote Similarity	0.6789	NPC266931
Remote Similarity	0.6789	NPC39500
Remote Similarity	0.6787	NPC208084
Remote Similarity	0.6787	NPC288987
Remote Similarity	0.6787	NPC473179
Remote Similarity	0.6787	NPC168209
Remote Similarity	0.6784	NPC474688
Remote Similarity	0.6783	NPC473183
Remote Similarity	0.6778	NPC249040
Remote Similarity	0.6773	NPC280272
Remote Similarity	0.677	NPC253675

Drug Structure

NPD6961 OpenBabel08211711352D 39 43 0 0 0 0 0 0 0 0999 V2000 -5.3007 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4968 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4968 -0.0055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.9968 -0.8715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.4968 0.9945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 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 -7.8988 -0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7648 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 19 1 0 0 0 0 7 22 2 0 0 0 0 8 24 2 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 32 1 0 0 0 0 11 36 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 23 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 17 25 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 32 2 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 35 2 0 0 0 0 26 34 2 0 0 0 0 27 36 1 0 0 0 0 27 37 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 33 35 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009936
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	519.19
ALogP	1.8545
MLogP	3.44
XLogP	5.131
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	84
RO5 Violation	1