NPASS drugs

Drug Information

Drug ID:	NPD4062
Drug Name:	Tesaglitazar
Molecular Formula:	C20H24O7S
Canonical SMILES:	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C
Standard InCHI:	InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1
Standard InCHIKey:	CXGTZJYQWSUFET-IBGZPJMESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4062

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	174
0.1-0.2	873
0.2-0.3	2285
0.3-0.4	5692
0.4-0.5	8037
0.5-0.6	3310
0.6-0.7	8802
0.7-0.8	1701
0.8-0.85	15
0.85-0.9	1
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	0.8629	NPC51345
Intermediate Similarity	0.8358	NPC241354
Intermediate Similarity	0.8217	NPC264976
Intermediate Similarity	0.8182	NPC14141
Intermediate Similarity	0.8182	NPC473942
Intermediate Similarity	0.8156	NPC288452
Intermediate Similarity	0.8156	NPC289690
Intermediate Similarity	0.8095	NPC48525
Intermediate Similarity	0.8085	NPC284409
Intermediate Similarity	0.8071	NPC71638
Intermediate Similarity	0.8071	NPC64230
Intermediate Similarity	0.806	NPC280767
Intermediate Similarity	0.8056	NPC160378
Intermediate Similarity	0.8015	NPC226661
Intermediate Similarity	0.8	NPC293424
Intermediate Similarity	0.8	NPC234639
Intermediate Similarity	0.7986	NPC202743
Intermediate Similarity	0.7985	NPC89630
Intermediate Similarity	0.7931	NPC304956
Intermediate Similarity	0.7929	NPC176814
Intermediate Similarity	0.7929	NPC68779
Intermediate Similarity	0.7929	NPC4982
Intermediate Similarity	0.7929	NPC300776
Intermediate Similarity	0.7929	NPC5310
Intermediate Similarity	0.7914	NPC173034
Intermediate Similarity	0.7887	NPC471068
Intermediate Similarity	0.7887	NPC471069
Intermediate Similarity	0.7883	NPC217431
Intermediate Similarity	0.7883	NPC2596
Intermediate Similarity	0.7877	NPC258671
Intermediate Similarity	0.7877	NPC53884
Intermediate Similarity	0.7868	NPC474476
Intermediate Similarity	0.7863	NPC471033
Intermediate Similarity	0.7863	NPC311091
Intermediate Similarity	0.7863	NPC205502
Intermediate Similarity	0.7857	NPC155209
Intermediate Similarity	0.7857	NPC259554
Intermediate Similarity	0.7857	NPC168799
Intermediate Similarity	0.7846	NPC19290
Intermediate Similarity	0.7842	NPC198388
Intermediate Similarity	0.7842	NPC108553
Intermediate Similarity	0.7832	NPC471070
Intermediate Similarity	0.7832	NPC471071
Intermediate Similarity	0.7832	NPC471072
Intermediate Similarity	0.7823	NPC473855
Intermediate Similarity	0.7817	NPC90431
Intermediate Similarity	0.781	NPC223807
Intermediate Similarity	0.7808	NPC473090
Intermediate Similarity	0.7801	NPC34456
Intermediate Similarity	0.78	NPC300329
Intermediate Similarity	0.7794	NPC88403
Intermediate Similarity	0.7794	NPC3221
Intermediate Similarity	0.7794	NPC257589
Intermediate Similarity	0.7794	NPC53305
Intermediate Similarity	0.7793	NPC253722
Intermediate Similarity	0.7793	NPC31751
Intermediate Similarity	0.7793	NPC253481
Intermediate Similarity	0.7786	NPC25581
Intermediate Similarity	0.7786	NPC61
Intermediate Similarity	0.7786	NPC18074
Intermediate Similarity	0.7786	NPC5419
Intermediate Similarity	0.7778	NPC279379
Intermediate Similarity	0.777	NPC319282
Intermediate Similarity	0.777	NPC215941
Intermediate Similarity	0.777	NPC137427
Intermediate Similarity	0.777	NPC283081
Intermediate Similarity	0.777	NPC275724
Intermediate Similarity	0.777	NPC221383
Intermediate Similarity	0.777	NPC123196
Intermediate Similarity	0.777	NPC143892
Intermediate Similarity	0.777	NPC299090
Intermediate Similarity	0.777	NPC244246
Intermediate Similarity	0.777	NPC65935
Intermediate Similarity	0.777	NPC311419
Intermediate Similarity	0.7769	NPC296526
Intermediate Similarity	0.7761	NPC194416
Intermediate Similarity	0.7761	NPC177291
Intermediate Similarity	0.776	NPC1065
Intermediate Similarity	0.7754	NPC110313
Intermediate Similarity	0.7752	NPC109241
Intermediate Similarity	0.7746	NPC113295
Intermediate Similarity	0.7744	NPC474874
Intermediate Similarity	0.7737	NPC90128
Intermediate Similarity	0.7737	NPC84076
Intermediate Similarity	0.7737	NPC92207
Intermediate Similarity	0.7737	NPC213552
Intermediate Similarity	0.7737	NPC120225
Intermediate Similarity	0.7737	NPC127937
Intermediate Similarity	0.7737	NPC303680
Intermediate Similarity	0.7733	NPC221091
Intermediate Similarity	0.7733	NPC259576
Intermediate Similarity	0.773	NPC475468
Intermediate Similarity	0.7727	NPC101503
Intermediate Similarity	0.7724	NPC100675
Intermediate Similarity	0.7721	NPC221798
Intermediate Similarity	0.7717	NPC326187
Intermediate Similarity	0.7717	NPC474272
Intermediate Similarity	0.771	NPC128249
Intermediate Similarity	0.7704	NPC71090
Intermediate Similarity	0.7698	NPC238309
Intermediate Similarity	0.7692	NPC235250
Intermediate Similarity	0.7687	NPC471028
Intermediate Similarity	0.7681	NPC473993
Intermediate Similarity	0.7681	NPC276466
Intermediate Similarity	0.7681	NPC123722
Intermediate Similarity	0.7681	NPC151167
Intermediate Similarity	0.7681	NPC123228
Intermediate Similarity	0.7681	NPC5018
Intermediate Similarity	0.768	NPC470393
Intermediate Similarity	0.7676	NPC471029
Intermediate Similarity	0.7676	NPC471110
Intermediate Similarity	0.7671	NPC184053
Intermediate Similarity	0.7664	NPC289459
Intermediate Similarity	0.766	NPC269421
Intermediate Similarity	0.7656	NPC46844
Intermediate Similarity	0.7656	NPC231251
Intermediate Similarity	0.7656	NPC88868
Intermediate Similarity	0.7656	NPC25067
Intermediate Similarity	0.7647	NPC244876
Intermediate Similarity	0.7643	NPC172673
Intermediate Similarity	0.7638	NPC31274
Intermediate Similarity	0.7632	NPC295650
Intermediate Similarity	0.7616	NPC477941
Intermediate Similarity	0.7612	NPC193193
Intermediate Similarity	0.7612	NPC31314
Intermediate Similarity	0.7609	NPC179777
Intermediate Similarity	0.7606	NPC477280
Intermediate Similarity	0.7606	NPC307006
Intermediate Similarity	0.7606	NPC477281
Intermediate Similarity	0.7606	NPC19719
Intermediate Similarity	0.7606	NPC129889
Intermediate Similarity	0.7603	NPC29599
Intermediate Similarity	0.7603	NPC166137
Intermediate Similarity	0.7603	NPC282291
Intermediate Similarity	0.76	NPC472969
Intermediate Similarity	0.76	NPC283546
Intermediate Similarity	0.76	NPC108875
Intermediate Similarity	0.76	NPC38079
Intermediate Similarity	0.7594	NPC159916
Intermediate Similarity	0.7591	NPC114901
Intermediate Similarity	0.7591	NPC246704
Intermediate Similarity	0.7591	NPC48990
Intermediate Similarity	0.7591	NPC293701
Intermediate Similarity	0.7591	NPC94276
Intermediate Similarity	0.7591	NPC109822
Intermediate Similarity	0.7589	NPC470392
Intermediate Similarity	0.7589	NPC104854
Intermediate Similarity	0.7584	NPC291153
Intermediate Similarity	0.7574	NPC291189
Intermediate Similarity	0.7574	NPC69403
Intermediate Similarity	0.7571	NPC304622
Intermediate Similarity	0.7571	NPC83062
Intermediate Similarity	0.7569	NPC471719
Intermediate Similarity	0.7559	NPC157473
Intermediate Similarity	0.7559	NPC151530
Intermediate Similarity	0.7554	NPC12022
Intermediate Similarity	0.7554	NPC20287
Intermediate Similarity	0.7554	NPC293641
Intermediate Similarity	0.7554	NPC20404
Intermediate Similarity	0.755	NPC98809
Intermediate Similarity	0.755	NPC476394
Intermediate Similarity	0.755	NPC287294
Intermediate Similarity	0.7537	NPC163036
Intermediate Similarity	0.7537	NPC234956
Intermediate Similarity	0.7536	NPC194519
Intermediate Similarity	0.7535	NPC327204
Intermediate Similarity	0.7535	NPC239302
Intermediate Similarity	0.7535	NPC323379
Intermediate Similarity	0.7534	NPC147379
Intermediate Similarity	0.752	NPC298224
Intermediate Similarity	0.7519	NPC63345
Intermediate Similarity	0.7519	NPC183700
Intermediate Similarity	0.7518	NPC2989
Intermediate Similarity	0.7518	NPC475102
Intermediate Similarity	0.7518	NPC163083
Intermediate Similarity	0.7518	NPC470887
Intermediate Similarity	0.7517	NPC67349
Intermediate Similarity	0.7517	NPC223185
Intermediate Similarity	0.7517	NPC279676
Intermediate Similarity	0.7517	NPC132771
Intermediate Similarity	0.7517	NPC126206
Intermediate Similarity	0.7517	NPC281780
Intermediate Similarity	0.7516	NPC246566
Intermediate Similarity	0.7516	NPC95498
Intermediate Similarity	0.75	NPC40920
Intermediate Similarity	0.75	NPC473091
Intermediate Similarity	0.75	NPC476018
Intermediate Similarity	0.75	NPC106920
Intermediate Similarity	0.75	NPC210674
Intermediate Similarity	0.75	NPC127389
Intermediate Similarity	0.75	NPC278308
Intermediate Similarity	0.75	NPC475029
Intermediate Similarity	0.75	NPC229882
Intermediate Similarity	0.75	NPC290451
Intermediate Similarity	0.75	NPC223335
Intermediate Similarity	0.75	NPC158635
Intermediate Similarity	0.75	NPC291837
Intermediate Similarity	0.75	NPC201777
Intermediate Similarity	0.75	NPC273657
Intermediate Similarity	0.75	NPC472271

Drug Structure

NPD4062 OpenBabel08211704332D 29 30 0 0 1 0 0 0 0 0999 V2000 10.0000 -6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 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 9.0000 -5.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -6.9282 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 10.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 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 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -7.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 28 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 15 2 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 14 1 6 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 24 28 2 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005195
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	208901
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.12
ALogP	-0.3133
MLogP	2.78
XLogP	3.417
HDA	5
HBD	1
Rotatable Bonds	14
TPSA	107.51
RO5 Violation	1