NPASS drugs

Drug Information

Drug ID:	NPD3496
Drug Name:	oxeglitazar
Molecular Formula:	C19H22O4
Canonical SMILES:	COc1ccc2c(c1)C(=CC(CO2)(C)C)/C=C/C(=C/C(=O)O)/C
Standard InCHI:	InChI=1S/C19H22O4/c1-13(9-18(20)21)5-6-14-11-19(2,3)12-23-17-8-7-15(22-4)10-16(14)17/h5-11H,12H2,1-4H3,(H,20,21)/b6-5+,13-9+
Standard InCHIKey:	FVGXANXBVWECQE-BYWGDBCOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3496

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	167
0.1-0.2	1053
0.2-0.3	2522
0.3-0.4	6309
0.4-0.5	7121
0.5-0.6	3060
0.6-0.7	8493
0.7-0.8	2056
0.8-0.85	101
0.85-0.9	8
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
High Similarity	0.8824	NPC98748
High Similarity	0.8718	NPC87563
High Similarity	0.8678	NPC322569
High Similarity	0.8618	NPC248786
High Similarity	0.8607	NPC476165
High Similarity	0.8595	NPC14177
High Similarity	0.8571	NPC163398
High Similarity	0.8537	NPC302211
Intermediate Similarity	0.8492	NPC95034
Intermediate Similarity	0.8492	NPC142087
Intermediate Similarity	0.845	NPC329427
Intermediate Similarity	0.845	NPC317601
Intermediate Similarity	0.8443	NPC193193
Intermediate Similarity	0.8443	NPC31314
Intermediate Similarity	0.8435	NPC233320
Intermediate Similarity	0.8425	NPC201419
Intermediate Similarity	0.8421	NPC227255
Intermediate Similarity	0.8421	NPC288760
Intermediate Similarity	0.84	NPC474237
Intermediate Similarity	0.84	NPC276962
Intermediate Similarity	0.84	NPC190086
Intermediate Similarity	0.84	NPC147896
Intermediate Similarity	0.8397	NPC281169
Intermediate Similarity	0.8397	NPC291119
Intermediate Similarity	0.839	NPC474920
Intermediate Similarity	0.8387	NPC476332
Intermediate Similarity	0.8387	NPC477151
Intermediate Similarity	0.8387	NPC132518
Intermediate Similarity	0.8387	NPC473464
Intermediate Similarity	0.8361	NPC37858
Intermediate Similarity	0.8305	NPC275627
Intermediate Similarity	0.8281	NPC176590
Intermediate Similarity	0.8279	NPC283616
Intermediate Similarity	0.8276	NPC151530
Intermediate Similarity	0.8276	NPC157473
Intermediate Similarity	0.8268	NPC329272
Intermediate Similarity	0.8264	NPC33717
Intermediate Similarity	0.8261	NPC473855
Intermediate Similarity	0.8258	NPC51087
Intermediate Similarity	0.8258	NPC161856
Intermediate Similarity	0.825	NPC41851
Intermediate Similarity	0.825	NPC197513
Intermediate Similarity	0.8235	NPC199462
Intermediate Similarity	0.8235	NPC280760
Intermediate Similarity	0.8217	NPC271832
Intermediate Similarity	0.8217	NPC59654
Intermediate Similarity	0.8211	NPC32152
Intermediate Similarity	0.8211	NPC471449
Intermediate Similarity	0.8209	NPC474943
Intermediate Similarity	0.8209	NPC475005
Intermediate Similarity	0.8205	NPC241549
Intermediate Similarity	0.8203	NPC473993
Intermediate Similarity	0.8197	NPC263754
Intermediate Similarity	0.8197	NPC183154
Intermediate Similarity	0.819	NPC176971
Intermediate Similarity	0.8182	NPC301321
Intermediate Similarity	0.8182	NPC473718
Intermediate Similarity	0.8175	NPC477152
Intermediate Similarity	0.8151	NPC228609
Intermediate Similarity	0.8148	NPC475045
Intermediate Similarity	0.8145	NPC474131
Intermediate Similarity	0.8145	NPC474874
Intermediate Similarity	0.8145	NPC232295
Intermediate Similarity	0.814	NPC81261
Intermediate Similarity	0.8136	NPC149545
Intermediate Similarity	0.813	NPC124916
Intermediate Similarity	0.812	NPC476018
Intermediate Similarity	0.812	NPC475011
Intermediate Similarity	0.812	NPC475029
Intermediate Similarity	0.8115	NPC69539
Intermediate Similarity	0.8115	NPC154256
Intermediate Similarity	0.8115	NPC290470
Intermediate Similarity	0.811	NPC146886
Intermediate Similarity	0.811	NPC20443
Intermediate Similarity	0.811	NPC60517
Intermediate Similarity	0.8103	NPC128730
Intermediate Similarity	0.8095	NPC46586
Intermediate Similarity	0.8095	NPC204535
Intermediate Similarity	0.8095	NPC49441
Intermediate Similarity	0.8095	NPC325301
Intermediate Similarity	0.8092	NPC142530
Intermediate Similarity	0.8088	NPC475063
Intermediate Similarity	0.8088	NPC475044
Intermediate Similarity	0.8083	NPC98372
Intermediate Similarity	0.8083	NPC26615
Intermediate Similarity	0.8074	NPC43500
Intermediate Similarity	0.8074	NPC164148
Intermediate Similarity	0.8067	NPC473809
Intermediate Similarity	0.8067	NPC141068
Intermediate Similarity	0.8065	NPC51341
Intermediate Similarity	0.8065	NPC234956
Intermediate Similarity	0.8062	NPC474670
Intermediate Similarity	0.8049	NPC238176
Intermediate Similarity	0.8049	NPC187993
Intermediate Similarity	0.8047	NPC170749
Intermediate Similarity	0.8045	NPC211164
Intermediate Similarity	0.8034	NPC326447
Intermediate Similarity	0.8033	NPC296526
Intermediate Similarity	0.8031	NPC474130
Intermediate Similarity	0.803	NPC319969
Intermediate Similarity	0.8017	NPC2518
Intermediate Similarity	0.8017	NPC190212
Intermediate Similarity	0.8017	NPC93831
Intermediate Similarity	0.8017	NPC283546
Intermediate Similarity	0.8015	NPC475012
Intermediate Similarity	0.8015	NPC475880
Intermediate Similarity	0.8	NPC471504
Intermediate Similarity	0.8	NPC473290
Intermediate Similarity	0.8	NPC178129
Intermediate Similarity	0.7984	NPC101894
Intermediate Similarity	0.7984	NPC293424
Intermediate Similarity	0.7984	NPC120225
Intermediate Similarity	0.7984	NPC206205
Intermediate Similarity	0.7984	NPC213552
Intermediate Similarity	0.7984	NPC128321
Intermediate Similarity	0.7983	NPC98392
Intermediate Similarity	0.797	NPC36437
Intermediate Similarity	0.797	NPC233018
Intermediate Similarity	0.797	NPC474810
Intermediate Similarity	0.797	NPC241341
Intermediate Similarity	0.797	NPC31849
Intermediate Similarity	0.7969	NPC89630
Intermediate Similarity	0.7955	NPC147317
Intermediate Similarity	0.7953	NPC327070
Intermediate Similarity	0.7953	NPC188997
Intermediate Similarity	0.7951	NPC235250
Intermediate Similarity	0.7951	NPC294941
Intermediate Similarity	0.7949	NPC473393
Intermediate Similarity	0.7949	NPC139891
Intermediate Similarity	0.7949	NPC470393
Intermediate Similarity	0.7941	NPC476025
Intermediate Similarity	0.7941	NPC475028
Intermediate Similarity	0.7939	NPC97326
Intermediate Similarity	0.7937	NPC204466
Intermediate Similarity	0.7937	NPC267064
Intermediate Similarity	0.7937	NPC475529
Intermediate Similarity	0.7937	NPC473875
Intermediate Similarity	0.7931	NPC179686
Intermediate Similarity	0.7931	NPC192596
Intermediate Similarity	0.7926	NPC115861
Intermediate Similarity	0.7923	NPC71525
Intermediate Similarity	0.7923	NPC319422
Intermediate Similarity	0.7923	NPC258567
Intermediate Similarity	0.7923	NPC477214
Intermediate Similarity	0.7923	NPC477211
Intermediate Similarity	0.7923	NPC224774
Intermediate Similarity	0.7923	NPC121740
Intermediate Similarity	0.7923	NPC474821
Intermediate Similarity	0.7923	NPC477212
Intermediate Similarity	0.792	NPC264976
Intermediate Similarity	0.7917	NPC88868
Intermediate Similarity	0.7917	NPC231251
Intermediate Similarity	0.7917	NPC25067
Intermediate Similarity	0.7917	NPC471535
Intermediate Similarity	0.791	NPC27394
Intermediate Similarity	0.791	NPC477210
Intermediate Similarity	0.7907	NPC289459
Intermediate Similarity	0.7903	NPC471498
Intermediate Similarity	0.7903	NPC471503
Intermediate Similarity	0.7903	NPC240664
Intermediate Similarity	0.7899	NPC291837
Intermediate Similarity	0.7899	NPC469564
Intermediate Similarity	0.7895	NPC137669
Intermediate Similarity	0.7895	NPC474635
Intermediate Similarity	0.7891	NPC279379
Intermediate Similarity	0.7891	NPC261992
Intermediate Similarity	0.7881	NPC30416
Intermediate Similarity	0.7879	NPC11089
Intermediate Similarity	0.7874	NPC70752
Intermediate Similarity	0.7869	NPC303522
Intermediate Similarity	0.7863	NPC469453
Intermediate Similarity	0.7863	NPC38079
Intermediate Similarity	0.7863	NPC219923
Intermediate Similarity	0.7863	NPC108875
Intermediate Similarity	0.7863	NPC130817
Intermediate Similarity	0.7863	NPC109637
Intermediate Similarity	0.7857	NPC328485
Intermediate Similarity	0.7857	NPC202474
Intermediate Similarity	0.7846	NPC474632
Intermediate Similarity	0.7846	NPC474476
Intermediate Similarity	0.7845	NPC51633
Intermediate Similarity	0.7845	NPC307425
Intermediate Similarity	0.7845	NPC84325
Intermediate Similarity	0.7845	NPC94343
Intermediate Similarity	0.7842	NPC474154
Intermediate Similarity	0.784	NPC277460
Intermediate Similarity	0.784	NPC159916
Intermediate Similarity	0.784	NPC309434
Intermediate Similarity	0.784	NPC203124
Intermediate Similarity	0.7836	NPC277021
Intermediate Similarity	0.7829	NPC140521
Intermediate Similarity	0.7829	NPC246704
Intermediate Similarity	0.7829	NPC248557
Intermediate Similarity	0.7826	NPC300611
Intermediate Similarity	0.782	NPC474143
Intermediate Similarity	0.782	NPC258073
Intermediate Similarity	0.782	NPC474246
Intermediate Similarity	0.781	NPC265335
Intermediate Similarity	0.781	NPC13067
Intermediate Similarity	0.7805	NPC114918

Drug Structure

NPD3496 OpenBabel08211703112D 24 25 0 0 0 0 0 0 0 0999 V2000 2.3562 -4.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -5.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -4.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -6.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -6.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -6.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -2.1235 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 2.0682 -7.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010778
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	314.15
ALogP	2.0276
MLogP	3.11
XLogP	3.403
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	55.76
RO5 Violation	0