NPASS drugs

Drug Information

Drug ID:	NPD7069
Drug Name:	PPAR modulators, Ligand/Lilly
Molecular Formula:	C28H33NO4
Canonical SMILES:	CCc1cc(OCC[C@H](Oc2ccc(cc2c2ccccn2)CC)C)ccc1CCC(=O)O
Standard InCHI:	InChI=1S/C28H33NO4/c1-4-21-9-13-27(25(18-21)26-8-6-7-16-29-26)33-20(3)15-17-32-24-12-10-23(11-14-28(30)31)22(5-2)19-24/h6-10,12-13,16,18-20H,4-5,11,14-15,17H2,1-3H3,(H,30,31)/t20-/m1/s1
Standard InCHIKey:	GYZNATQOXOBZSD-HXUWFJFHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7069

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	253
0.1-0.2	1218
0.2-0.3	4287
0.3-0.4	8289
0.4-0.5	4960
0.5-0.6	9972
0.6-0.7	1443
0.7-0.8	456
0.8-0.85	12
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	0.8244	NPC470020
Intermediate Similarity	0.8177	NPC476581
Intermediate Similarity	0.8177	NPC36229
Intermediate Similarity	0.8177	NPC16452
Intermediate Similarity	0.8164	NPC112206
Intermediate Similarity	0.8164	NPC202605
Intermediate Similarity	0.81	NPC224928
Intermediate Similarity	0.8081	NPC195268
Intermediate Similarity	0.8081	NPC133140
Intermediate Similarity	0.8057	NPC473822
Intermediate Similarity	0.803	NPC31930
Intermediate Similarity	0.801	NPC193238
Intermediate Similarity	0.799	NPC53069
Intermediate Similarity	0.799	NPC202768
Intermediate Similarity	0.799	NPC296482
Intermediate Similarity	0.7952	NPC236668
Intermediate Similarity	0.7931	NPC476578
Intermediate Similarity	0.7931	NPC4071
Intermediate Similarity	0.7931	NPC476582
Intermediate Similarity	0.7915	NPC146976
Intermediate Similarity	0.79	NPC280964
Intermediate Similarity	0.79	NPC141915
Intermediate Similarity	0.79	NPC114335
Intermediate Similarity	0.7897	NPC174049
Intermediate Similarity	0.7871	NPC473053
Intermediate Similarity	0.787	NPC322482
Intermediate Similarity	0.7824	NPC210434
Intermediate Similarity	0.782	NPC96405
Intermediate Similarity	0.782	NPC171409
Intermediate Similarity	0.7818	NPC201508
Intermediate Similarity	0.781	NPC290689
Intermediate Similarity	0.7778	NPC60621
Intermediate Similarity	0.7773	NPC24019
Intermediate Similarity	0.7761	NPC469390
Intermediate Similarity	0.7751	NPC313189
Intermediate Similarity	0.7748	NPC255800
Intermediate Similarity	0.7748	NPC96584
Intermediate Similarity	0.7746	NPC235076
Intermediate Similarity	0.7742	NPC122463
Intermediate Similarity	0.7742	NPC118121
Intermediate Similarity	0.7736	NPC251160
Intermediate Similarity	0.7727	NPC246381
Intermediate Similarity	0.7721	NPC23614
Intermediate Similarity	0.7721	NPC100079
Intermediate Similarity	0.7718	NPC234197
Intermediate Similarity	0.7718	NPC477019
Intermediate Similarity	0.7717	NPC470018
Intermediate Similarity	0.7699	NPC119134
Intermediate Similarity	0.7685	NPC289786
Intermediate Similarity	0.7682	NPC74575
Intermediate Similarity	0.7668	NPC22481
Intermediate Similarity	0.7656	NPC137929
Intermediate Similarity	0.7656	NPC264166
Intermediate Similarity	0.7656	NPC274291
Intermediate Similarity	0.7656	NPC47059
Intermediate Similarity	0.7656	NPC164374
Intermediate Similarity	0.7656	NPC329708
Intermediate Similarity	0.7656	NPC118832
Intermediate Similarity	0.7656	NPC165349
Intermediate Similarity	0.7634	NPC90875
Intermediate Similarity	0.7632	NPC15406
Intermediate Similarity	0.7623	NPC233334
Intermediate Similarity	0.7623	NPC49547
Intermediate Similarity	0.7621	NPC210296
Intermediate Similarity	0.7613	NPC278525
Intermediate Similarity	0.7604	NPC46451
Intermediate Similarity	0.76	NPC108342
Intermediate Similarity	0.7598	NPC208522
Intermediate Similarity	0.7592	NPC177404
Intermediate Similarity	0.7585	NPC287437
Intermediate Similarity	0.7583	NPC135549
Intermediate Similarity	0.7576	NPC270515
Intermediate Similarity	0.7573	NPC90229
Intermediate Similarity	0.757	NPC472098
Intermediate Similarity	0.7569	NPC469439
Intermediate Similarity	0.7566	NPC189903
Intermediate Similarity	0.7566	NPC182907
Intermediate Similarity	0.7565	NPC107123
Intermediate Similarity	0.7564	NPC475301
Intermediate Similarity	0.7564	NPC53255
Intermediate Similarity	0.7564	NPC326930
Intermediate Similarity	0.7564	NPC85879
Intermediate Similarity	0.7563	NPC283152
Intermediate Similarity	0.7562	NPC61350
Intermediate Similarity	0.7561	NPC146724
Intermediate Similarity	0.7559	NPC188420
Intermediate Similarity	0.7558	NPC204446
Intermediate Similarity	0.7551	NPC312872
Intermediate Similarity	0.7547	NPC470931
Intermediate Similarity	0.7538	NPC470474
Intermediate Similarity	0.7535	NPC271215
Intermediate Similarity	0.7535	NPC149471
Intermediate Similarity	0.7533	NPC166722
Intermediate Similarity	0.7532	NPC13603
Intermediate Similarity	0.7526	NPC26850
Intermediate Similarity	0.7524	NPC469440
Intermediate Similarity	0.7522	NPC470017
Intermediate Similarity	0.7511	NPC183537
Intermediate Similarity	0.7511	NPC473449
Intermediate Similarity	0.75	NPC475835
Intermediate Similarity	0.7489	NPC478045
Intermediate Similarity	0.7489	NPC470022
Intermediate Similarity	0.7488	NPC285558
Intermediate Similarity	0.7488	NPC289086
Intermediate Similarity	0.7478	NPC253675
Intermediate Similarity	0.7477	NPC24370
Intermediate Similarity	0.7477	NPC11464
Intermediate Similarity	0.7477	NPC319232
Intermediate Similarity	0.7475	NPC204385
Intermediate Similarity	0.7467	NPC471004
Intermediate Similarity	0.7463	NPC320394
Intermediate Similarity	0.7455	NPC280799
Intermediate Similarity	0.7453	NPC476106
Intermediate Similarity	0.7453	NPC323345
Intermediate Similarity	0.7453	NPC470164
Intermediate Similarity	0.7448	NPC328928
Intermediate Similarity	0.7446	NPC124313
Intermediate Similarity	0.7442	NPC208284
Intermediate Similarity	0.7438	NPC66083
Intermediate Similarity	0.7437	NPC473833
Intermediate Similarity	0.7436	NPC77878
Intermediate Similarity	0.7435	NPC84164
Intermediate Similarity	0.7435	NPC207283
Intermediate Similarity	0.7427	NPC103230
Intermediate Similarity	0.7422	NPC476999
Intermediate Similarity	0.7421	NPC216612
Intermediate Similarity	0.7417	NPC132385
Intermediate Similarity	0.7414	NPC475533
Intermediate Similarity	0.7409	NPC174760
Intermediate Similarity	0.7407	NPC264176
Intermediate Similarity	0.7407	NPC48353
Intermediate Similarity	0.7399	NPC473506
Intermediate Similarity	0.7397	NPC473041
Intermediate Similarity	0.7393	NPC291535
Intermediate Similarity	0.7393	NPC475112
Intermediate Similarity	0.7393	NPC475085
Intermediate Similarity	0.7391	NPC99891
Intermediate Similarity	0.7389	NPC474192
Intermediate Similarity	0.7389	NPC475720
Intermediate Similarity	0.7387	NPC76565
Intermediate Similarity	0.7387	NPC57797
Intermediate Similarity	0.7387	NPC250807
Intermediate Similarity	0.7385	NPC42678
Intermediate Similarity	0.7385	NPC148183
Intermediate Similarity	0.7385	NPC477907
Intermediate Similarity	0.7385	NPC30570
Intermediate Similarity	0.7385	NPC477909
Intermediate Similarity	0.7385	NPC152768
Intermediate Similarity	0.7382	NPC324619
Intermediate Similarity	0.7382	NPC475315
Intermediate Similarity	0.7381	NPC470279
Intermediate Similarity	0.7381	NPC11017
Intermediate Similarity	0.7378	NPC469792
Intermediate Similarity	0.7375	NPC471978
Intermediate Similarity	0.7373	NPC266931
Intermediate Similarity	0.7373	NPC317752
Intermediate Similarity	0.7373	NPC476287
Intermediate Similarity	0.7371	NPC180668
Intermediate Similarity	0.7371	NPC472111
Intermediate Similarity	0.7371	NPC148896
Intermediate Similarity	0.7371	NPC471013
Intermediate Similarity	0.7368	NPC26872
Intermediate Similarity	0.7368	NPC72211
Intermediate Similarity	0.7366	NPC228377
Intermediate Similarity	0.7366	NPC476110
Intermediate Similarity	0.7366	NPC477787
Intermediate Similarity	0.7366	NPC122968
Intermediate Similarity	0.7366	NPC328186
Intermediate Similarity	0.7366	NPC475600
Intermediate Similarity	0.7366	NPC475631
Intermediate Similarity	0.7366	NPC87152
Intermediate Similarity	0.7361	NPC87413
Intermediate Similarity	0.7358	NPC162484
Intermediate Similarity	0.7358	NPC475774
Intermediate Similarity	0.7357	NPC473105
Intermediate Similarity	0.7356	NPC251090
Intermediate Similarity	0.7355	NPC471979
Intermediate Similarity	0.7354	NPC475498
Intermediate Similarity	0.7354	NPC473850
Intermediate Similarity	0.7354	NPC475137
Intermediate Similarity	0.7352	NPC169402
Intermediate Similarity	0.7352	NPC162812
Intermediate Similarity	0.7349	NPC174758
Intermediate Similarity	0.7345	NPC475596
Intermediate Similarity	0.7345	NPC475303
Intermediate Similarity	0.7345	NPC316841
Intermediate Similarity	0.7343	NPC307963
Intermediate Similarity	0.7337	NPC288943
Intermediate Similarity	0.7336	NPC193777
Intermediate Similarity	0.7336	NPC476995
Intermediate Similarity	0.7336	NPC6786
Intermediate Similarity	0.7333	NPC470486
Intermediate Similarity	0.7333	NPC471190
Intermediate Similarity	0.7333	NPC471977
Intermediate Similarity	0.7333	NPC475644
Intermediate Similarity	0.733	NPC472099
Intermediate Similarity	0.7327	NPC318299
Intermediate Similarity	0.7327	NPC292517
Intermediate Similarity	0.7321	NPC70956
Intermediate Similarity	0.7321	NPC243834

Drug Structure

NPD7069 OpenBabel08211711362D 34 36 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 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 8.6603 -6.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 2 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 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 0.8660 -0.5000 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 9.5263 -6.5000 0.0000 C 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 9.5263 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 16 1 0 0 0 0 8 26 2 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 23 2 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 29 2 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 3 1 1 0 0 0 20 33 1 0 0 0 0 22 23 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 29 1 0 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014432
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	447.24
ALogP	-0.1125
MLogP	3.99
XLogP	8.058
HDA	3
HBD	1
Rotatable Bonds	16
TPSA	68.65
RO5 Violation	2