NPASS drugs

Drug Information

Drug ID:	NPD2308
Drug Name:
Molecular Formula:	C17H12F4N2O2S
Canonical SMILES:	Fc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
Standard InCHI:	InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
Standard InCHIKey:	JHBIMJKLBUMNAU-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2308

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	771
0.1-0.2	10368
0.2-0.3	13147
0.3-0.4	3671
0.4-0.5	1742
0.5-0.6	1005
0.6-0.7	181
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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
High Similarity	0.9145	NPC316910
Intermediate Similarity	0.759	NPC474791
Intermediate Similarity	0.7208	NPC476140
Intermediate Similarity	0.7126	NPC148592
Intermediate Similarity	0.7041	NPC161108
Remote Similarity	0.6908	NPC54102
Remote Similarity	0.6908	NPC162689
Remote Similarity	0.6887	NPC148140
Remote Similarity	0.6879	NPC250361
Remote Similarity	0.6875	NPC475450
Remote Similarity	0.6859	NPC122718
Remote Similarity	0.6855	NPC473587
Remote Similarity	0.6842	NPC81561
Remote Similarity	0.6839	NPC41174
Remote Similarity	0.6813	NPC475428
Remote Similarity	0.6792	NPC473762
Remote Similarity	0.677	NPC179365
Remote Similarity	0.6747	NPC284635
Remote Similarity	0.6728	NPC473930
Remote Similarity	0.671	NPC215519
Remote Similarity	0.6708	NPC22079
Remote Similarity	0.6707	NPC88121
Remote Similarity	0.6702	NPC471593
Remote Similarity	0.6686	NPC285731
Remote Similarity	0.6615	NPC469308
Remote Similarity	0.6604	NPC273714
Remote Similarity	0.659	NPC216713
Remote Similarity	0.659	NPC470823
Remote Similarity	0.6587	NPC104483
Remote Similarity	0.6548	NPC59084
Remote Similarity	0.6548	NPC115611
Remote Similarity	0.6548	NPC238499
Remote Similarity	0.6545	NPC198988
Remote Similarity	0.6541	NPC164228
Remote Similarity	0.6529	NPC242556
Remote Similarity	0.6519	NPC474168
Remote Similarity	0.6512	NPC471957
Remote Similarity	0.6509	NPC63157
Remote Similarity	0.6509	NPC277157
Remote Similarity	0.6509	NPC473868
Remote Similarity	0.6506	NPC325252
Remote Similarity	0.6503	NPC471579
Remote Similarity	0.6494	NPC470233
Remote Similarity	0.6488	NPC312092
Remote Similarity	0.6467	NPC251722
Remote Similarity	0.6467	NPC150259
Remote Similarity	0.6467	NPC314102
Remote Similarity	0.645	NPC2949
Remote Similarity	0.6429	NPC91895
Remote Similarity	0.6391	NPC110126
Remote Similarity	0.6379	NPC37548
Remote Similarity	0.6379	NPC124005
Remote Similarity	0.6375	NPC46358
Remote Similarity	0.6374	NPC20144
Remote Similarity	0.6369	NPC84911
Remote Similarity	0.6369	NPC125746
Remote Similarity	0.6369	NPC105127
Remote Similarity	0.6364	NPC200214
Remote Similarity	0.6358	NPC288838
Remote Similarity	0.6358	NPC151779
Remote Similarity	0.6358	NPC478186
Remote Similarity	0.6353	NPC469783
Remote Similarity	0.6353	NPC469761
Remote Similarity	0.6353	NPC469779
Remote Similarity	0.6353	NPC469780
Remote Similarity	0.6353	NPC469784
Remote Similarity	0.6353	NPC469768
Remote Similarity	0.6353	NPC469767
Remote Similarity	0.6348	NPC477887
Remote Similarity	0.6344	NPC248454
Remote Similarity	0.6343	NPC53947
Remote Similarity	0.6343	NPC40070
Remote Similarity	0.6322	NPC21605
Remote Similarity	0.6322	NPC470111
Remote Similarity	0.6322	NPC477134
Remote Similarity	0.6316	NPC469766
Remote Similarity	0.631	NPC261195
Remote Similarity	0.631	NPC218268
Remote Similarity	0.631	NPC29886
Remote Similarity	0.631	NPC96102
Remote Similarity	0.6301	NPC470440
Remote Similarity	0.6301	NPC86288
Remote Similarity	0.6296	NPC69277
Remote Similarity	0.6294	NPC73767
Remote Similarity	0.6294	NPC88097
Remote Similarity	0.6286	NPC187951
Remote Similarity	0.628	NPC287895
Remote Similarity	0.6279	NPC190296
Remote Similarity	0.6279	NPC320863
Remote Similarity	0.6265	NPC82295
Remote Similarity	0.6264	NPC129042
Remote Similarity	0.6257	NPC469897
Remote Similarity	0.625	NPC182570
Remote Similarity	0.625	NPC265605
Remote Similarity	0.625	NPC48564
Remote Similarity	0.625	NPC33421
Remote Similarity	0.6236	NPC476219
Remote Similarity	0.6236	NPC38736
Remote Similarity	0.6236	NPC470507
Remote Similarity	0.6236	NPC471458
Remote Similarity	0.6236	NPC476297
Remote Similarity	0.6229	NPC201380
Remote Similarity	0.6229	NPC179787
Remote Similarity	0.6218	NPC143156
Remote Similarity	0.6211	NPC163055
Remote Similarity	0.6209	NPC317105
Remote Similarity	0.6209	NPC8104
Remote Similarity	0.6207	NPC314372
Remote Similarity	0.6201	NPC184476
Remote Similarity	0.6201	NPC285469
Remote Similarity	0.6201	NPC51054
Remote Similarity	0.6193	NPC321911
Remote Similarity	0.619	NPC168486
Remote Similarity	0.619	NPC222592
Remote Similarity	0.618	NPC200743
Remote Similarity	0.618	NPC138842
Remote Similarity	0.618	NPC281094
Remote Similarity	0.618	NPC325903
Remote Similarity	0.6171	NPC63545
Remote Similarity	0.6167	NPC299594
Remote Similarity	0.6163	NPC279081
Remote Similarity	0.6158	NPC105818
Remote Similarity	0.6158	NPC24678
Remote Similarity	0.614	NPC169433
Remote Similarity	0.6139	NPC476566
Remote Similarity	0.6136	NPC469811
Remote Similarity	0.6134	NPC255909
Remote Similarity	0.6133	NPC6436
Remote Similarity	0.6133	NPC135141
Remote Similarity	0.6133	NPC474880
Remote Similarity	0.6133	NPC475990
Remote Similarity	0.6133	NPC221786
Remote Similarity	0.6133	NPC92796
Remote Similarity	0.6117	NPC315715
Remote Similarity	0.6115	NPC317031
Remote Similarity	0.6114	NPC159856
Remote Similarity	0.6114	NPC204141
Remote Similarity	0.6102	NPC2272
Remote Similarity	0.6099	NPC229173
Remote Similarity	0.6099	NPC215584
Remote Similarity	0.6099	NPC473320
Remote Similarity	0.6099	NPC44773
Remote Similarity	0.6096	NPC314557
Remote Similarity	0.6092	NPC477977
Remote Similarity	0.6089	NPC25008
Remote Similarity	0.6089	NPC73952
Remote Similarity	0.6089	NPC469760
Remote Similarity	0.6089	NPC469763
Remote Similarity	0.6089	NPC469786
Remote Similarity	0.6089	NPC259644
Remote Similarity	0.6089	NPC469765
Remote Similarity	0.6087	NPC195507
Remote Similarity	0.6087	NPC2165
Remote Similarity	0.6081	NPC213774
Remote Similarity	0.608	NPC143872
Remote Similarity	0.6077	NPC216643
Remote Similarity	0.6077	NPC236711
Remote Similarity	0.6077	NPC286427
Remote Similarity	0.6069	NPC230002
Remote Similarity	0.6066	NPC16667
Remote Similarity	0.6066	NPC478185
Remote Similarity	0.6062	NPC49051
Remote Similarity	0.6062	NPC91958
Remote Similarity	0.6056	NPC212376
Remote Similarity	0.6056	NPC75540
Remote Similarity	0.6056	NPC207726
Remote Similarity	0.6056	NPC70922
Remote Similarity	0.6056	NPC211572
Remote Similarity	0.6056	NPC80597
Remote Similarity	0.6051	NPC103119
Remote Similarity	0.6045	NPC114209
Remote Similarity	0.6044	NPC41257
Remote Similarity	0.6044	NPC206819
Remote Similarity	0.6044	NPC318065
Remote Similarity	0.6044	NPC56765
Remote Similarity	0.6037	NPC27740
Remote Similarity	0.6033	NPC271734
Remote Similarity	0.6033	NPC478182
Remote Similarity	0.6022	NPC63751
Remote Similarity	0.6022	NPC476464
Remote Similarity	0.6021	NPC249662
Remote Similarity	0.6012	NPC282398
Remote Similarity	0.6011	NPC81229
Remote Similarity	0.6011	NPC255229
Remote Similarity	0.6011	NPC252572
Remote Similarity	0.6	NPC272483
Remote Similarity	0.5989	NPC469762
Remote Similarity	0.5989	NPC76982
Remote Similarity	0.5989	NPC471943
Remote Similarity	0.5989	NPC129721
Remote Similarity	0.5988	NPC473417
Remote Similarity	0.5979	NPC469938
Remote Similarity	0.5978	NPC282231
Remote Similarity	0.5978	NPC194881
Remote Similarity	0.5976	NPC256893
Remote Similarity	0.5968	NPC474561
Remote Similarity	0.5968	NPC49954
Remote Similarity	0.5964	NPC75999
Remote Similarity	0.5963	NPC143603
Remote Similarity	0.5956	NPC67056

Drug Structure

NPD2308 OpenBabel08211702172D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 -3.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -4.6132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 2.0013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 1.8968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 0.6810 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 22 23 1 0 0 0 0 24 26 2 0 0 0 0 25 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004261
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115239
ChEBI
CAS Number

Drug Properties

Molecular Weight	384.06
ALogP	1.2681
MLogP	2.34
XLogP	5.482
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	59.82
RO5 Violation	1