NPASS drugs

Drug Information

Drug ID:	NPD5817
Drug Name:	edaglitazone
Molecular Formula:	C24H20N2O4S2
Canonical SMILES:	O=C1N=C(C(S1)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1)O
Standard InCHI:	InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
Standard InCHIKey:	HAAXAFNSRADSMK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5817

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	365
0.1-0.2	2365
0.2-0.3	9718
0.3-0.4	3304
0.4-0.5	12383
0.5-0.6	2433
0.6-0.7	313
0.7-0.8	9
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	0.7178	NPC314633
Intermediate Similarity	0.707	NPC315061
Intermediate Similarity	0.7068	NPC477587
Intermediate Similarity	0.7068	NPC477589
Intermediate Similarity	0.7059	NPC315411
Intermediate Similarity	0.7012	NPC477590
Intermediate Similarity	0.7012	NPC477586
Intermediate Similarity	0.7012	NPC477585
Intermediate Similarity	0.7012	NPC477588
Remote Similarity	0.6975	NPC38237
Remote Similarity	0.6908	NPC196718
Remote Similarity	0.6903	NPC238242
Remote Similarity	0.6901	NPC131885
Remote Similarity	0.6898	NPC205372
Remote Similarity	0.6856	NPC230683
Remote Similarity	0.6848	NPC161801
Remote Similarity	0.6844	NPC185197
Remote Similarity	0.684	NPC102593
Remote Similarity	0.675	NPC269367
Remote Similarity	0.6747	NPC140296
Remote Similarity	0.6744	NPC58209
Remote Similarity	0.6734	NPC97746
Remote Similarity	0.672	NPC194740
Remote Similarity	0.6705	NPC67401
Remote Similarity	0.6694	NPC474428
Remote Similarity	0.6667	NPC165964
Remote Similarity	0.6667	NPC298436
Remote Similarity	0.6667	NPC160100
Remote Similarity	0.6654	NPC34770
Remote Similarity	0.6653	NPC478141
Remote Similarity	0.6653	NPC274640
Remote Similarity	0.6653	NPC146418
Remote Similarity	0.6641	NPC473188
Remote Similarity	0.664	NPC225279
Remote Similarity	0.6639	NPC16066
Remote Similarity	0.6628	NPC166712
Remote Similarity	0.6627	NPC473187
Remote Similarity	0.6626	NPC184408
Remote Similarity	0.6615	NPC72715
Remote Similarity	0.6614	NPC329631
Remote Similarity	0.6603	NPC203373
Remote Similarity	0.6602	NPC208364
Remote Similarity	0.66	NPC179287
Remote Similarity	0.6599	NPC208084
Remote Similarity	0.6598	NPC324361
Remote Similarity	0.6589	NPC475844
Remote Similarity	0.6586	NPC144452
Remote Similarity	0.6584	NPC187501
Remote Similarity	0.6583	NPC472286
Remote Similarity	0.6583	NPC472287
Remote Similarity	0.6575	NPC477516
Remote Similarity	0.6573	NPC323969
Remote Similarity	0.6573	NPC150239
Remote Similarity	0.6546	NPC198503
Remote Similarity	0.654	NPC18487
Remote Similarity	0.6535	NPC474688
Remote Similarity	0.6531	NPC39500
Remote Similarity	0.6523	NPC39370
Remote Similarity	0.652	NPC101312
Remote Similarity	0.6515	NPC315893
Remote Similarity	0.6515	NPC313587
Remote Similarity	0.6515	NPC316110
Remote Similarity	0.6513	NPC78609
Remote Similarity	0.651	NPC473186
Remote Similarity	0.6502	NPC173250
Remote Similarity	0.6494	NPC149571
Remote Similarity	0.6492	NPC247803
Remote Similarity	0.6491	NPC249662
Remote Similarity	0.649	NPC251036
Remote Similarity	0.6487	NPC314222
Remote Similarity	0.6487	NPC196449
Remote Similarity	0.6481	NPC209981
Remote Similarity	0.6479	NPC120513
Remote Similarity	0.6475	NPC188400
Remote Similarity	0.6468	NPC230403
Remote Similarity	0.6468	NPC471615
Remote Similarity	0.6466	NPC288987
Remote Similarity	0.6455	NPC258048
Remote Similarity	0.6449	NPC87413
Remote Similarity	0.644	NPC174760
Remote Similarity	0.6432	NPC286195
Remote Similarity	0.6429	NPC51388
Remote Similarity	0.6423	NPC308137
Remote Similarity	0.6423	NPC310211
Remote Similarity	0.642	NPC249583
Remote Similarity	0.6418	NPC472589
Remote Similarity	0.6412	NPC75179
Remote Similarity	0.6406	NPC217176
Remote Similarity	0.6404	NPC472588
Remote Similarity	0.6404	NPC244543
Remote Similarity	0.64	NPC473179
Remote Similarity	0.6397	NPC232225
Remote Similarity	0.6389	NPC216612
Remote Similarity	0.6386	NPC223189
Remote Similarity	0.6386	NPC169402
Remote Similarity	0.6381	NPC475196
Remote Similarity	0.6371	NPC118228
Remote Similarity	0.6371	NPC50562
Remote Similarity	0.6367	NPC145178
Remote Similarity	0.6367	NPC475350
Remote Similarity	0.6367	NPC14877
Remote Similarity	0.6364	NPC94842
Remote Similarity	0.636	NPC174576
Remote Similarity	0.636	NPC472284
Remote Similarity	0.636	NPC303658
Remote Similarity	0.636	NPC168922
Remote Similarity	0.6354	NPC313966
Remote Similarity	0.6354	NPC314254
Remote Similarity	0.6352	NPC4687
Remote Similarity	0.6352	NPC321428
Remote Similarity	0.635	NPC316224
Remote Similarity	0.6346	NPC6786
Remote Similarity	0.6345	NPC67658
Remote Similarity	0.6342	NPC474701
Remote Similarity	0.634	NPC1608
Remote Similarity	0.6337	NPC257511
Remote Similarity	0.6337	NPC470930
Remote Similarity	0.6321	NPC172355
Remote Similarity	0.632	NPC293151
Remote Similarity	0.6316	NPC220337
Remote Similarity	0.6305	NPC116238
Remote Similarity	0.6305	NPC146976
Remote Similarity	0.6301	NPC209769
Remote Similarity	0.6295	NPC46561
Remote Similarity	0.6293	NPC141053
Remote Similarity	0.6288	NPC470900
Remote Similarity	0.6285	NPC280799
Remote Similarity	0.6285	NPC477532
Remote Similarity	0.6284	NPC240384
Remote Similarity	0.6284	NPC15801
Remote Similarity	0.628	NPC322064
Remote Similarity	0.6277	NPC222592
Remote Similarity	0.6277	NPC168486
Remote Similarity	0.6271	NPC144381
Remote Similarity	0.627	NPC269270
Remote Similarity	0.627	NPC168209
Remote Similarity	0.6269	NPC133609
Remote Similarity	0.6269	NPC208898
Remote Similarity	0.6269	NPC475635
Remote Similarity	0.6265	NPC236668
Remote Similarity	0.6261	NPC475190
Remote Similarity	0.626	NPC101350
Remote Similarity	0.626	NPC39679
Remote Similarity	0.626	NPC470280
Remote Similarity	0.626	NPC131486
Remote Similarity	0.625	NPC23294
Remote Similarity	0.625	NPC129897
Remote Similarity	0.625	NPC202503
Remote Similarity	0.6245	NPC45190
Remote Similarity	0.6245	NPC476106
Remote Similarity	0.6245	NPC14686
Remote Similarity	0.6245	NPC469439
Remote Similarity	0.624	NPC24019
Remote Similarity	0.6239	NPC241025
Remote Similarity	0.6236	NPC318068
Remote Similarity	0.6235	NPC322482
Remote Similarity	0.6231	NPC22481
Remote Similarity	0.623	NPC49195
Remote Similarity	0.623	NPC317572
Remote Similarity	0.623	NPC475774
Remote Similarity	0.6227	NPC89549
Remote Similarity	0.6226	NPC473185
Remote Similarity	0.6221	NPC235685
Remote Similarity	0.6221	NPC184680
Remote Similarity	0.622	NPC283117
Remote Similarity	0.6215	NPC3207
Remote Similarity	0.6213	NPC194040
Remote Similarity	0.6212	NPC49672
Remote Similarity	0.6212	NPC148889
Remote Similarity	0.621	NPC303951
Remote Similarity	0.621	NPC199667
Remote Similarity	0.621	NPC470020
Remote Similarity	0.6204	NPC282346
Remote Similarity	0.6203	NPC472434
Remote Similarity	0.6203	NPC208522
Remote Similarity	0.6198	NPC470785
Remote Similarity	0.6198	NPC128823
Remote Similarity	0.6196	NPC210434
Remote Similarity	0.6196	NPC243633
Remote Similarity	0.6196	NPC175150
Remote Similarity	0.6194	NPC287208
Remote Similarity	0.619	NPC312645
Remote Similarity	0.619	NPC472436
Remote Similarity	0.6189	NPC475085
Remote Similarity	0.6189	NPC475112
Remote Similarity	0.6189	NPC295898
Remote Similarity	0.6189	NPC291535
Remote Similarity	0.6185	NPC189079
Remote Similarity	0.6183	NPC243834
Remote Similarity	0.6183	NPC70956
Remote Similarity	0.6181	NPC132642
Remote Similarity	0.6181	NPC54066
Remote Similarity	0.6179	NPC175602
Remote Similarity	0.6179	NPC300156
Remote Similarity	0.6175	NPC477979
Remote Similarity	0.6173	NPC470042
Remote Similarity	0.6169	NPC473181
Remote Similarity	0.6169	NPC61038
Remote Similarity	0.6166	NPC309919
Remote Similarity	0.6163	NPC75498

Drug Structure

NPD5817 OpenBabel08211708292D 33 37 0 0 1 0 0 0 0 0999 V2000 -7.2031 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4080 1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0013 0.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8202 2.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0067 0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8257 2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 -1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9463 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4189 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 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 -9.4244 1.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7553 1.8135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9244 0.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 -1.0714 0.0000 S 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 -1.3443 3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 31 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	464.09
ALogP	0.6085
MLogP	3.22
XLogP	6.188
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	138.46
RO5 Violation	1