NPASS drugs

Drug Information

Drug ID:	NPD2386
Drug Name:	Tedizolid Phosphate
Molecular Formula:	C17H16FN6O6P
Canonical SMILES:	O=C1O[C@H](CN1c1ccc(c(c1)F)c1ccc(nc1)c1nnn(n1)C)COP(=O)(O)O
Standard InCHI:	InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1
Standard InCHIKey:	QCGUSIANLFXSGE-GFCCVEGCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2386

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	342
0.1-0.2	3656
0.2-0.3	18094
0.3-0.4	5129
0.4-0.5	1735
0.5-0.6	1578
0.6-0.7	355
0.7-0.8	1
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	0.701	NPC12649
Remote Similarity	0.6946	NPC317054
Remote Similarity	0.6935	NPC478182
Remote Similarity	0.6884	NPC478185
Remote Similarity	0.688	NPC158055
Remote Similarity	0.6804	NPC470111
Remote Similarity	0.6784	NPC293487
Remote Similarity	0.6767	NPC107160
Remote Similarity	0.6731	NPC24864
Remote Similarity	0.6726	NPC478158
Remote Similarity	0.67	NPC478183
Remote Similarity	0.6698	NPC198673
Remote Similarity	0.6683	NPC478184
Remote Similarity	0.6651	NPC239954
Remote Similarity	0.6651	NPC212213
Remote Similarity	0.6651	NPC168911
Remote Similarity	0.6634	NPC91895
Remote Similarity	0.6634	NPC32534
Remote Similarity	0.6618	NPC56233
Remote Similarity	0.6618	NPC471579
Remote Similarity	0.6618	NPC469938
Remote Similarity	0.6608	NPC54744
Remote Similarity	0.6605	NPC117244
Remote Similarity	0.6605	NPC473763
Remote Similarity	0.6604	NPC62510
Remote Similarity	0.6579	NPC478157
Remote Similarity	0.6561	NPC475506
Remote Similarity	0.6557	NPC284678
Remote Similarity	0.6552	NPC225018
Remote Similarity	0.6552	NPC470203
Remote Similarity	0.6548	NPC201380
Remote Similarity	0.6548	NPC179787
Remote Similarity	0.6533	NPC470233
Remote Similarity	0.6532	NPC193761
Remote Similarity	0.6532	NPC155143
Remote Similarity	0.6515	NPC321911
Remote Similarity	0.6512	NPC213629
Remote Similarity	0.651	NPC314102
Remote Similarity	0.651	NPC251722
Remote Similarity	0.6507	NPC280852
Remote Similarity	0.6502	NPC470204
Remote Similarity	0.65	NPC473640
Remote Similarity	0.6497	NPC63545
Remote Similarity	0.6482	NPC40070
Remote Similarity	0.6471	NPC293917
Remote Similarity	0.6465	NPC469811
Remote Similarity	0.6453	NPC253987
Remote Similarity	0.6444	NPC238457
Remote Similarity	0.6439	NPC317105
Remote Similarity	0.6432	NPC162860
Remote Similarity	0.6432	NPC48938
Remote Similarity	0.6429	NPC317701
Remote Similarity	0.6426	NPC64216
Remote Similarity	0.6422	NPC281049
Remote Similarity	0.6422	NPC122141
Remote Similarity	0.6419	NPC75634
Remote Similarity	0.6419	NPC94752
Remote Similarity	0.6418	NPC325903
Remote Similarity	0.6415	NPC16659
Remote Similarity	0.6414	NPC476492
Remote Similarity	0.6404	NPC236711
Remote Similarity	0.6402	NPC21461
Remote Similarity	0.64	NPC473376
Remote Similarity	0.6396	NPC100321
Remote Similarity	0.6394	NPC116961
Remote Similarity	0.6389	NPC17059
Remote Similarity	0.6383	NPC155444
Remote Similarity	0.6376	NPC320968
Remote Similarity	0.6375	NPC89987
Remote Similarity	0.6373	NPC92796
Remote Similarity	0.6373	NPC477591
Remote Similarity	0.6373	NPC135141
Remote Similarity	0.6368	NPC265710
Remote Similarity	0.6368	NPC11126
Remote Similarity	0.6364	NPC470498
Remote Similarity	0.636	NPC107077
Remote Similarity	0.636	NPC223791
Remote Similarity	0.6359	NPC311276
Remote Similarity	0.6351	NPC149708
Remote Similarity	0.6345	NPC476491
Remote Similarity	0.6344	NPC54420
Remote Similarity	0.6343	NPC311858
Remote Similarity	0.634	NPC471506
Remote Similarity	0.6339	NPC469308
Remote Similarity	0.6336	NPC472027
Remote Similarity	0.6336	NPC470731
Remote Similarity	0.6336	NPC470732
Remote Similarity	0.6332	NPC478186
Remote Similarity	0.6326	NPC228835
Remote Similarity	0.6326	NPC470003
Remote Similarity	0.6321	NPC473380
Remote Similarity	0.6321	NPC240088
Remote Similarity	0.6318	NPC56109
Remote Similarity	0.6318	NPC53947
Remote Similarity	0.6318	NPC191382
Remote Similarity	0.6316	NPC287208
Remote Similarity	0.6316	NPC314957
Remote Similarity	0.6311	NPC473761
Remote Similarity	0.6306	NPC267928
Remote Similarity	0.6301	NPC129909
Remote Similarity	0.6296	NPC308931
Remote Similarity	0.6296	NPC99939
Remote Similarity	0.6293	NPC313640
Remote Similarity	0.6291	NPC141377
Remote Similarity	0.6291	NPC133261
Remote Similarity	0.6281	NPC470440
Remote Similarity	0.628	NPC40779
Remote Similarity	0.6279	NPC472104
Remote Similarity	0.6278	NPC470499
Remote Similarity	0.6278	NPC171317
Remote Similarity	0.6278	NPC265576
Remote Similarity	0.6276	NPC104483
Remote Similarity	0.6272	NPC166492
Remote Similarity	0.6272	NPC473362
Remote Similarity	0.6267	NPC62749
Remote Similarity	0.6256	NPC200214
Remote Similarity	0.6256	NPC150259
Remote Similarity	0.625	NPC234078
Remote Similarity	0.625	NPC288838
Remote Similarity	0.625	NPC313421
Remote Similarity	0.625	NPC473757
Remote Similarity	0.625	NPC221100
Remote Similarity	0.625	NPC108011
Remote Similarity	0.6245	NPC327095
Remote Similarity	0.6245	NPC312942
Remote Similarity	0.6244	NPC64436
Remote Similarity	0.6244	NPC14325
Remote Similarity	0.6244	NPC129721
Remote Similarity	0.6244	NPC28848
Remote Similarity	0.6244	NPC59269
Remote Similarity	0.6244	NPC68354
Remote Similarity	0.6239	NPC476874
Remote Similarity	0.6233	NPC191415
Remote Similarity	0.6225	NPC476297
Remote Similarity	0.6225	NPC476219
Remote Similarity	0.6224	NPC69843
Remote Similarity	0.6221	NPC163421
Remote Similarity	0.6221	NPC15102
Remote Similarity	0.6221	NPC280290
Remote Similarity	0.6221	NPC188387
Remote Similarity	0.622	NPC49217
Remote Similarity	0.6218	NPC476817
Remote Similarity	0.6218	NPC40455
Remote Similarity	0.6216	NPC294693
Remote Similarity	0.6215	NPC248462
Remote Similarity	0.6214	NPC141053
Remote Similarity	0.621	NPC321708
Remote Similarity	0.621	NPC61435
Remote Similarity	0.6209	NPC82331
Remote Similarity	0.6208	NPC475258
Remote Similarity	0.6207	NPC471603
Remote Similarity	0.6205	NPC474916
Remote Similarity	0.6204	NPC102755
Remote Similarity	0.62	NPC314372
Remote Similarity	0.6198	NPC475859
Remote Similarity	0.6198	NPC475969
Remote Similarity	0.6198	NPC474877
Remote Similarity	0.6197	NPC251936
Remote Similarity	0.6197	NPC472122
Remote Similarity	0.6197	NPC24594
Remote Similarity	0.6195	NPC51054
Remote Similarity	0.6192	NPC313884
Remote Similarity	0.6192	NPC98371
Remote Similarity	0.6192	NPC19170
Remote Similarity	0.619	NPC123839
Remote Similarity	0.6186	NPC73994
Remote Similarity	0.6185	NPC472434
Remote Similarity	0.6184	NPC470500
Remote Similarity	0.6182	NPC231536
Remote Similarity	0.6181	NPC190296
Remote Similarity	0.6179	NPC478029
Remote Similarity	0.6179	NPC161861
Remote Similarity	0.6178	NPC81535
Remote Similarity	0.6175	NPC472119
Remote Similarity	0.6174	NPC266249
Remote Similarity	0.6171	NPC326422
Remote Similarity	0.6168	NPC326575
Remote Similarity	0.6167	NPC57398
Remote Similarity	0.6166	NPC256893
Remote Similarity	0.6165	NPC469762
Remote Similarity	0.6158	NPC105818
Remote Similarity	0.6158	NPC24678
Remote Similarity	0.6157	NPC475288
Remote Similarity	0.6157	NPC307191
Remote Similarity	0.6157	NPC470730
Remote Similarity	0.6157	NPC477175
Remote Similarity	0.6157	NPC470729
Remote Similarity	0.6157	NPC477176
Remote Similarity	0.6154	NPC477979
Remote Similarity	0.6154	NPC250835
Remote Similarity	0.6154	NPC71079
Remote Similarity	0.615	NPC19872
Remote Similarity	0.615	NPC470497
Remote Similarity	0.615	NPC275305
Remote Similarity	0.615	NPC37423
Remote Similarity	0.6148	NPC63279
Remote Similarity	0.6148	NPC220852
Remote Similarity	0.6148	NPC323752
Remote Similarity	0.6146	NPC477815
Remote Similarity	0.6144	NPC473310

Drug Structure

NPD2386 OpenBabel08211702172D 33 36 0 0 1 0 0 0 0 0999 V2000 10.9620 -7.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1885 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 -1.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 -2.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9975 -3.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1704 -4.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 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 7.2749 -3.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4659 -3.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 -3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 -4.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7020 -5.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -4.5306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9794 -5.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6530 -5.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7020 -6.4805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2408 -5.9805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6530 -6.7895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 0.2218 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 -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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 11 24 1 0 0 0 0 12 9 1 6 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 17 30 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09042
ChEMBL	CHEMBL2105669
IUPHAR/BPS
PharmaGKB
KEGG Drug	D09686
PubChem CID
ChEBI	83326
CAS Number	856867-55-5

Drug Properties

Molecular Weight	450.09
ALogP	0.0879
MLogP	1.79
XLogP	0.474
HDA	12
HBD	2
Rotatable Bonds	10
TPSA	162.6
RO5 Violation	1