NPASS drugs

Drug Information

Drug ID:	NPD5857
Drug Name:	Aleglitazar
Molecular Formula:	C24H23NO5S
Canonical SMILES:	CO[C@H](C(=O)O)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1
Standard InCHI:	InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
Standard InCHIKey:	DAYKLWSKQJBGCS-NRFANRHFSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5857

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	329
0.1-0.2	1848
0.2-0.3	7633
0.3-0.4	5435
0.4-0.5	11586
0.5-0.6	3677
0.6-0.7	374
0.7-0.8	8
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	0.7314	NPC314633
Intermediate Similarity	0.7131	NPC477589
Intermediate Similarity	0.7131	NPC477587
Intermediate Similarity	0.7075	NPC477586
Intermediate Similarity	0.7075	NPC477585
Intermediate Similarity	0.7075	NPC477590
Intermediate Similarity	0.7075	NPC477588
Intermediate Similarity	0.7054	NPC165964
Remote Similarity	0.698	NPC475844
Remote Similarity	0.6938	NPC58209
Remote Similarity	0.6911	NPC161801
Remote Similarity	0.6901	NPC38237
Remote Similarity	0.6829	NPC131885
Remote Similarity	0.6827	NPC205372
Remote Similarity	0.681	NPC315411
Remote Similarity	0.6795	NPC160100
Remote Similarity	0.6791	NPC230683
Remote Similarity	0.6786	NPC274640
Remote Similarity	0.6779	NPC185197
Remote Similarity	0.6762	NPC315061
Remote Similarity	0.6761	NPC184408
Remote Similarity	0.6757	NPC166712
Remote Similarity	0.6732	NPC474688
Remote Similarity	0.6731	NPC208364
Remote Similarity	0.6722	NPC472286
Remote Similarity	0.6722	NPC472287
Remote Similarity	0.672	NPC144452
Remote Similarity	0.6719	NPC34770
Remote Similarity	0.6706	NPC196718
Remote Similarity	0.6703	NPC101312
Remote Similarity	0.6694	NPC251036
Remote Similarity	0.6681	NPC238242
Remote Similarity	0.668	NPC269367
Remote Similarity	0.668	NPC140296
Remote Similarity	0.6667	NPC39500
Remote Similarity	0.6667	NPC316224
Remote Similarity	0.6667	NPC203373
Remote Similarity	0.6667	NPC97746
Remote Similarity	0.6667	NPC188400
Remote Similarity	0.6642	NPC473188
Remote Similarity	0.6642	NPC258048
Remote Similarity	0.6641	NPC102593
Remote Similarity	0.6629	NPC173250
Remote Similarity	0.6629	NPC326930
Remote Similarity	0.6629	NPC85879
Remote Similarity	0.6629	NPC53255
Remote Similarity	0.6629	NPC475301
Remote Similarity	0.6626	NPC474428
Remote Similarity	0.6619	NPC172355
Remote Similarity	0.661	NPC230403
Remote Similarity	0.6607	NPC314222
Remote Similarity	0.6607	NPC196449
Remote Similarity	0.6605	NPC209981
Remote Similarity	0.6604	NPC120513
Remote Similarity	0.6604	NPC13603
Remote Similarity	0.66	NPC298436
Remote Similarity	0.6593	NPC473833
Remote Similarity	0.6588	NPC194740
Remote Similarity	0.6587	NPC478141
Remote Similarity	0.6585	NPC87413
Remote Similarity	0.6574	NPC174760
Remote Similarity	0.6574	NPC225279
Remote Similarity	0.6573	NPC16066
Remote Similarity	0.6571	NPC145178
Remote Similarity	0.6571	NPC14877
Remote Similarity	0.6571	NPC475350
Remote Similarity	0.6561	NPC51388
Remote Similarity	0.6556	NPC129897
Remote Similarity	0.6544	NPC328928
Remote Similarity	0.6537	NPC474701
Remote Similarity	0.6535	NPC179287
Remote Similarity	0.6534	NPC208084
Remote Similarity	0.6532	NPC324361
Remote Similarity	0.6532	NPC232225
Remote Similarity	0.652	NPC169402
Remote Similarity	0.6518	NPC146418
Remote Similarity	0.6518	NPC187501
Remote Similarity	0.6517	NPC67401
Remote Similarity	0.651	NPC470900
Remote Similarity	0.6508	NPC150239
Remote Similarity	0.6506	NPC118228
Remote Similarity	0.65	NPC473187
Remote Similarity	0.6496	NPC94842
Remote Similarity	0.6494	NPC174576
Remote Similarity	0.6491	NPC72715
Remote Similarity	0.6491	NPC475533
Remote Similarity	0.649	NPC321428
Remote Similarity	0.649	NPC4687
Remote Similarity	0.6489	NPC168922
Remote Similarity	0.6486	NPC329631
Remote Similarity	0.6484	NPC471978
Remote Similarity	0.6482	NPC198503
Remote Similarity	0.6481	NPC472589
Remote Similarity	0.6481	NPC318068
Remote Similarity	0.6475	NPC184680
Remote Similarity	0.6473	NPC217176
Remote Similarity	0.6473	NPC471979
Remote Similarity	0.6468	NPC472588
Remote Similarity	0.6466	NPC1608
Remote Similarity	0.6466	NPC324619
Remote Similarity	0.6466	NPC475315
Remote Similarity	0.6464	NPC49672
Remote Similarity	0.6463	NPC470280
Remote Similarity	0.6455	NPC313587
Remote Similarity	0.6455	NPC316110
Remote Similarity	0.6455	NPC315893
Remote Similarity	0.6454	NPC312645
Remote Similarity	0.645	NPC470785
Remote Similarity	0.6443	NPC54066
Remote Similarity	0.6443	NPC128115
Remote Similarity	0.644	NPC116238
Remote Similarity	0.6435	NPC286195
Remote Similarity	0.6434	NPC317572
Remote Similarity	0.6434	NPC472436
Remote Similarity	0.6432	NPC472284
Remote Similarity	0.6429	NPC247803
Remote Similarity	0.6426	NPC149571
Remote Similarity	0.6417	NPC280799
Remote Similarity	0.6414	NPC144381
Remote Similarity	0.6413	NPC227824
Remote Similarity	0.6413	NPC470042
Remote Similarity	0.6402	NPC475190
Remote Similarity	0.6398	NPC39370
Remote Similarity	0.6397	NPC39679
Remote Similarity	0.6385	NPC473186
Remote Similarity	0.6384	NPC472435
Remote Similarity	0.6378	NPC323969
Remote Similarity	0.6377	NPC124300
Remote Similarity	0.6375	NPC146976
Remote Similarity	0.636	NPC22481
Remote Similarity	0.636	NPC310211
Remote Similarity	0.636	NPC308137
Remote Similarity	0.6356	NPC249583
Remote Similarity	0.6353	NPC291609
Remote Similarity	0.6353	NPC75179
Remote Similarity	0.6349	NPC3207
Remote Similarity	0.6345	NPC219664
Remote Similarity	0.634	NPC320394
Remote Similarity	0.6339	NPC288987
Remote Similarity	0.6336	NPC208898
Remote Similarity	0.6335	NPC89508
Remote Similarity	0.6335	NPC236668
Remote Similarity	0.6331	NPC470901
Remote Similarity	0.6331	NPC216507
Remote Similarity	0.633	NPC472434
Remote Similarity	0.6326	NPC474183
Remote Similarity	0.6326	NPC470784
Remote Similarity	0.6324	NPC478045
Remote Similarity	0.6322	NPC471004
Remote Similarity	0.6322	NPC477516
Remote Similarity	0.6316	NPC300156
Remote Similarity	0.631	NPC477979
Remote Similarity	0.6308	NPC24019
Remote Similarity	0.6306	NPC310618
Remote Similarity	0.6299	NPC314254
Remote Similarity	0.6299	NPC313966
Remote Similarity	0.6298	NPC323198
Remote Similarity	0.6298	NPC323752
Remote Similarity	0.6295	NPC203168
Remote Similarity	0.6291	NPC89549
Remote Similarity	0.6288	NPC6786
Remote Similarity	0.6288	NPC189903
Remote Similarity	0.6288	NPC182907
Remote Similarity	0.6288	NPC15801
Remote Similarity	0.6287	NPC471015
Remote Similarity	0.6287	NPC244543
Remote Similarity	0.6287	NPC194040
Remote Similarity	0.6279	NPC471615
Remote Similarity	0.6278	NPC210296
Remote Similarity	0.6278	NPC148889
Remote Similarity	0.6275	NPC470930
Remote Similarity	0.6275	NPC473179
Remote Similarity	0.6273	NPC183537
Remote Similarity	0.6269	NPC471013
Remote Similarity	0.6269	NPC148896
Remote Similarity	0.6269	NPC180668
Remote Similarity	0.6268	NPC282346
Remote Similarity	0.6268	NPC215837
Remote Similarity	0.6265	NPC216612
Remote Similarity	0.6265	NPC210434
Remote Similarity	0.626	NPC223189
Remote Similarity	0.626	NPC293151
Remote Similarity	0.626	NPC246658
Remote Similarity	0.6258	NPC115282
Remote Similarity	0.6255	NPC220337
Remote Similarity	0.625	NPC476106
Remote Similarity	0.625	NPC108342
Remote Similarity	0.6245	NPC278525
Remote Similarity	0.624	NPC209769
Remote Similarity	0.6236	NPC10904
Remote Similarity	0.6235	NPC309919
Remote Similarity	0.6235	NPC303658
Remote Similarity	0.6235	NPC314270
Remote Similarity	0.6235	NPC46561
Remote Similarity	0.6231	NPC15406
Remote Similarity	0.6226	NPC121069
Remote Similarity	0.6226	NPC476995
Remote Similarity	0.6223	NPC152620
Remote Similarity	0.6221	NPC260434
Remote Similarity	0.6217	NPC119134

Drug Structure

NPD5857 OpenBabel08211708292D 32 35 0 0 1 0 0 0 0 0999 V2000 1.7213 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 1.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4128 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 1.7976 0.0000 C 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 8.8769 1.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 1.2757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8769 3.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 29 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 29 1 0 0 0 0 21 14 1 6 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 31 1 0 0 0 0 23 25 2 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000419
DrugBank	DB08915
ChEMBL	CHEMBL519504
IUPHAR/BPS
PharmaGKB
KEGG Drug	D08845
PubChem CID	10274777
ChEBI
CAS Number	475479-34-6

Drug Properties

Molecular Weight	437.13
ALogP	0.0592
MLogP	3.33
XLogP	5.872
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	110.03
RO5 Violation	1