NPASS drugs

Drug Information

Drug ID:	NPD1288
Drug Name:
Molecular Formula:	C14H15F2N3S
Canonical SMILES:	NCc1cnc(n1[C@H]1CCc2c(C1)cc(cc2F)F)S
Standard InCHI:	InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
Standard InCHIKey:	YZZVIKDAOTXDEB-JTQLQIEISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1288

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	1014
0.1-0.2	11027
0.2-0.3	13006
0.3-0.4	2920
0.4-0.5	1914
0.5-0.6	856
0.6-0.7	150
0.7-0.8	3
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	0.7545	NPC300238
Intermediate Similarity	0.7439	NPC282531
Intermediate Similarity	0.7414	NPC317054
Remote Similarity	0.6978	NPC471609
Remote Similarity	0.6964	NPC114209
Remote Similarity	0.6897	NPC470204
Remote Similarity	0.6857	NPC470203
Remote Similarity	0.6842	NPC469975
Remote Similarity	0.6839	NPC469308
Remote Similarity	0.6705	NPC122141
Remote Similarity	0.6667	NPC476219
Remote Similarity	0.6667	NPC476297
Remote Similarity	0.6667	NPC469811
Remote Similarity	0.6667	NPC225018
Remote Similarity	0.6628	NPC321911
Remote Similarity	0.6609	NPC325903
Remote Similarity	0.6608	NPC143872
Remote Similarity	0.6608	NPC63545
Remote Similarity	0.657	NPC179787
Remote Similarity	0.657	NPC201380
Remote Similarity	0.6564	NPC282398
Remote Similarity	0.6554	NPC318065
Remote Similarity	0.6554	NPC206819
Remote Similarity	0.6554	NPC56765
Remote Similarity	0.6548	NPC110126
Remote Similarity	0.6527	NPC105127
Remote Similarity	0.65	NPC27740
Remote Similarity	0.6467	NPC96102
Remote Similarity	0.6453	NPC204141
Remote Similarity	0.645	NPC73767
Remote Similarity	0.6444	NPC478184
Remote Similarity	0.6444	NPC317105
Remote Similarity	0.6429	NPC84911
Remote Similarity	0.6424	NPC101165
Remote Similarity	0.6415	NPC182570
Remote Similarity	0.6415	NPC265605
Remote Similarity	0.6415	NPC48564
Remote Similarity	0.64	NPC40070
Remote Similarity	0.6389	NPC478185
Remote Similarity	0.6386	NPC116555
Remote Similarity	0.6383	NPC307191
Remote Similarity	0.6379	NPC471957
Remote Similarity	0.6379	NPC470111
Remote Similarity	0.6374	NPC49217
Remote Similarity	0.6373	NPC54981
Remote Similarity	0.6369	NPC29886
Remote Similarity	0.6369	NPC261195
Remote Similarity	0.6369	NPC41257
Remote Similarity	0.6369	NPC216159
Remote Similarity	0.6364	NPC470233
Remote Similarity	0.6364	NPC265710
Remote Similarity	0.6364	NPC470823
Remote Similarity	0.6358	NPC285731
Remote Similarity	0.6348	NPC51054
Remote Similarity	0.6341	NPC471603
Remote Similarity	0.6331	NPC150259
Remote Similarity	0.633	NPC16659
Remote Similarity	0.6325	NPC82295
Remote Similarity	0.6322	NPC288838
Remote Similarity	0.6316	NPC469767
Remote Similarity	0.6316	NPC108011
Remote Similarity	0.6316	NPC469761
Remote Similarity	0.6316	NPC469779
Remote Similarity	0.6316	NPC469784
Remote Similarity	0.6316	NPC469780
Remote Similarity	0.6316	NPC279081
Remote Similarity	0.6316	NPC469768
Remote Similarity	0.6316	NPC469783
Remote Similarity	0.6313	NPC236711
Remote Similarity	0.6313	NPC286427
Remote Similarity	0.631	NPC240088
Remote Similarity	0.631	NPC473380
Remote Similarity	0.6304	NPC194411
Remote Similarity	0.6294	NPC169433
Remote Similarity	0.6279	NPC469766
Remote Similarity	0.6278	NPC477591
Remote Similarity	0.6278	NPC293487
Remote Similarity	0.6271	NPC216713
Remote Similarity	0.6269	NPC472289
Remote Similarity	0.6264	NPC90723
Remote Similarity	0.6258	NPC146373
Remote Similarity	0.6258	NPC166424
Remote Similarity	0.6258	NPC245244
Remote Similarity	0.6243	NPC215584
Remote Similarity	0.6243	NPC190296
Remote Similarity	0.6243	NPC44773
Remote Similarity	0.6236	NPC200214
Remote Similarity	0.6235	NPC125746
Remote Similarity	0.6235	NPC314102
Remote Similarity	0.6235	NPC251722
Remote Similarity	0.6226	NPC143603
Remote Similarity	0.6225	NPC71238
Remote Similarity	0.6221	NPC115611
Remote Similarity	0.6221	NPC230002
Remote Similarity	0.622	NPC75999
Remote Similarity	0.622	NPC267811
Remote Similarity	0.6216	NPC91895
Remote Similarity	0.6215	NPC53947
Remote Similarity	0.6203	NPC37423
Remote Similarity	0.6203	NPC275305
Remote Similarity	0.6201	NPC120070
Remote Similarity	0.6183	NPC82331
Remote Similarity	0.6176	NPC325252
Remote Similarity	0.6175	NPC478182
Remote Similarity	0.6171	NPC159856
Remote Similarity	0.6171	NPC314372
Remote Similarity	0.617	NPC280852
Remote Similarity	0.617	NPC474958
Remote Similarity	0.6154	NPC282247
Remote Similarity	0.6143	NPC238945
Remote Similarity	0.6141	NPC280864
Remote Similarity	0.6141	NPC274229
Remote Similarity	0.6141	NPC17751
Remote Similarity	0.6138	NPC68354
Remote Similarity	0.6135	NPC242923
Remote Similarity	0.6135	NPC46358
Remote Similarity	0.6131	NPC471322
Remote Similarity	0.6125	NPC91958
Remote Similarity	0.6118	NPC296437
Remote Similarity	0.6118	NPC198988
Remote Similarity	0.6117	NPC471579
Remote Similarity	0.6108	NPC56233
Remote Similarity	0.6108	NPC478183
Remote Similarity	0.6105	NPC476433
Remote Similarity	0.6105	NPC176199
Remote Similarity	0.6105	NPC215795
Remote Similarity	0.6105	NPC476528
Remote Similarity	0.6082	NPC218268
Remote Similarity	0.608	NPC86288
Remote Similarity	0.6069	NPC88097
Remote Similarity	0.6057	NPC42483
Remote Similarity	0.6057	NPC20144
Remote Similarity	0.6054	NPC2165
Remote Similarity	0.6054	NPC195507
Remote Similarity	0.6044	NPC469897
Remote Similarity	0.6044	NPC216643
Remote Similarity	0.6043	NPC97343
Remote Similarity	0.6043	NPC32534
Remote Similarity	0.6034	NPC105818
Remote Similarity	0.6034	NPC24678
Remote Similarity	0.6034	NPC33421
Remote Similarity	0.6033	NPC253687
Remote Similarity	0.6031	NPC476341
Remote Similarity	0.6022	NPC34844
Remote Similarity	0.6011	NPC135141
Remote Similarity	0.6011	NPC92796
Remote Similarity	0.601	NPC54537
Remote Similarity	0.6	NPC476322
Remote Similarity	0.6	NPC39092
Remote Similarity	0.6	NPC247987
Remote Similarity	0.6	NPC326248
Remote Similarity	0.6	NPC187191
Remote Similarity	0.6	NPC476454
Remote Similarity	0.5988	NPC470266
Remote Similarity	0.5978	NPC279918
Remote Similarity	0.5977	NPC474986
Remote Similarity	0.5977	NPC476013
Remote Similarity	0.5977	NPC476522
Remote Similarity	0.5977	NPC315348
Remote Similarity	0.5977	NPC32002
Remote Similarity	0.5977	NPC316811
Remote Similarity	0.5967	NPC469786
Remote Similarity	0.5967	NPC469765
Remote Similarity	0.5967	NPC469760
Remote Similarity	0.5967	NPC25008
Remote Similarity	0.5967	NPC141926
Remote Similarity	0.5967	NPC73952
Remote Similarity	0.5967	NPC469763
Remote Similarity	0.5967	NPC259644
Remote Similarity	0.5966	NPC476408
Remote Similarity	0.5963	NPC240136
Remote Similarity	0.5963	NPC297486
Remote Similarity	0.5963	NPC471402
Remote Similarity	0.5956	NPC167635
Remote Similarity	0.5956	NPC193740
Remote Similarity	0.5946	NPC282231
Remote Similarity	0.5943	NPC476521
Remote Similarity	0.5943	NPC284635
Remote Similarity	0.5941	NPC256893
Remote Similarity	0.5935	NPC308906
Remote Similarity	0.5934	NPC212376
Remote Similarity	0.5934	NPC80597
Remote Similarity	0.5934	NPC75540
Remote Similarity	0.5934	NPC211572
Remote Similarity	0.5934	NPC70922
Remote Similarity	0.5909	NPC69843
Remote Similarity	0.5909	NPC63157
Remote Similarity	0.5909	NPC473868
Remote Similarity	0.5904	NPC63751
Remote Similarity	0.5902	NPC476464
Remote Similarity	0.5902	NPC469785
Remote Similarity	0.59	NPC188821
Remote Similarity	0.59	NPC474180
Remote Similarity	0.589	NPC323244
Remote Similarity	0.5886	NPC476520
Remote Similarity	0.5885	NPC477119
Remote Similarity	0.5882	NPC22079
Remote Similarity	0.5879	NPC138842
Remote Similarity	0.587	NPC469762
Remote Similarity	0.587	NPC129721

Drug Structure

NPD1288 OpenBabel08211700192D 23 25 0 0 1 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -5.1962 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 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 -0.6386 -1.6637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 1.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 2.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -2.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 1 1 6 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003041
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9840545
ChEBI
CAS Number

Drug Properties

Molecular Weight	295.10
ALogP	0.5317
MLogP	2.34
XLogP	2.634
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	82.64
RO5 Violation	0