NPASS drugs

Drug Information

Drug ID:	NPD6233
Drug Name:	Naveglitazar
Molecular Formula:	C25H26O6
Canonical SMILES:	CO[C@H](C(=O)O)Cc1ccc(cc1)OCCCOc1ccc(cc1)Oc1ccccc1
Standard InCHI:	InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/t24-/m0/s1
Standard InCHIKey:	OKJHGOPITGTTIM-DEOSSOPVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6233

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	198
0.1-0.2	821
0.2-0.3	1998
0.3-0.4	4948
0.4-0.5	8713
0.5-0.6	2870
0.6-0.7	6713
0.7-0.8	4592
0.8-0.85	36
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	0.844	NPC160378
Intermediate Similarity	0.8414	NPC300329
Intermediate Similarity	0.8358	NPC241354
Intermediate Similarity	0.8345	NPC259576
Intermediate Similarity	0.8345	NPC221091
Intermediate Similarity	0.8217	NPC264976
Intermediate Similarity	0.8182	NPC304956
Intermediate Similarity	0.8182	NPC14141
Intermediate Similarity	0.8182	NPC473942
Intermediate Similarity	0.8156	NPC288452
Intermediate Similarity	0.8156	NPC289690
Intermediate Similarity	0.8125	NPC258671
Intermediate Similarity	0.8125	NPC53884
Intermediate Similarity	0.8102	NPC108553
Intermediate Similarity	0.8095	NPC48525
Intermediate Similarity	0.8092	NPC301089
Intermediate Similarity	0.8085	NPC284409
Intermediate Similarity	0.8071	NPC71638
Intermediate Similarity	0.8071	NPC64230
Intermediate Similarity	0.806	NPC280767
Intermediate Similarity	0.8058	NPC34456
Intermediate Similarity	0.8056	NPC471028
Intermediate Similarity	0.8042	NPC65833
Intermediate Similarity	0.8015	NPC226661
Intermediate Similarity	0.8014	NPC299090
Intermediate Similarity	0.8014	NPC143892
Intermediate Similarity	0.8014	NPC471068
Intermediate Similarity	0.8014	NPC471069
Intermediate Similarity	0.8014	NPC221383
Intermediate Similarity	0.8014	NPC283081
Intermediate Similarity	0.8013	NPC473275
Intermediate Similarity	0.8013	NPC470896
Intermediate Similarity	0.8	NPC293424
Intermediate Similarity	0.8	NPC160882
Intermediate Similarity	0.8	NPC113295
Intermediate Similarity	0.8	NPC234639
Intermediate Similarity	0.7987	NPC295650
Intermediate Similarity	0.7985	NPC89630
Intermediate Similarity	0.7973	NPC477941
Intermediate Similarity	0.7973	NPC182350
Intermediate Similarity	0.7972	NPC100675
Intermediate Similarity	0.7958	NPC283560
Intermediate Similarity	0.7958	NPC24295
Intermediate Similarity	0.7958	NPC471070
Intermediate Similarity	0.7958	NPC471072
Intermediate Similarity	0.7958	NPC471071
Intermediate Similarity	0.7956	NPC238309
Intermediate Similarity	0.7945	NPC291153
Intermediate Similarity	0.7931	NPC473090
Intermediate Similarity	0.7929	NPC176814
Intermediate Similarity	0.7929	NPC68779
Intermediate Similarity	0.7929	NPC300776
Intermediate Similarity	0.7929	NPC5310
Intermediate Similarity	0.7929	NPC471029
Intermediate Similarity	0.7929	NPC4982
Intermediate Similarity	0.7919	NPC475890
Intermediate Similarity	0.7917	NPC31751
Intermediate Similarity	0.7917	NPC253722
Intermediate Similarity	0.7917	NPC253481
Intermediate Similarity	0.7914	NPC269421
Intermediate Similarity	0.791	NPC279379
Intermediate Similarity	0.7905	NPC287294
Intermediate Similarity	0.7905	NPC98809
Intermediate Similarity	0.7905	NPC476394
Intermediate Similarity	0.7887	NPC126206
Intermediate Similarity	0.7883	NPC217431
Intermediate Similarity	0.7883	NPC2596
Intermediate Similarity	0.7881	NPC469888
Intermediate Similarity	0.7879	NPC474874
Intermediate Similarity	0.7872	NPC475029
Intermediate Similarity	0.7872	NPC476018
Intermediate Similarity	0.7868	NPC474476
Intermediate Similarity	0.7867	NPC163883
Intermediate Similarity	0.7867	NPC93498
Intermediate Similarity	0.7863	NPC311091
Intermediate Similarity	0.7863	NPC471033
Intermediate Similarity	0.7863	NPC205502
Intermediate Similarity	0.7857	NPC475468
Intermediate Similarity	0.7857	NPC155209
Intermediate Similarity	0.7857	NPC259554
Intermediate Similarity	0.7857	NPC474272
Intermediate Similarity	0.7857	NPC168799
Intermediate Similarity	0.7852	NPC229882
Intermediate Similarity	0.7852	NPC158635
Intermediate Similarity	0.7847	NPC29599
Intermediate Similarity	0.7847	NPC80098
Intermediate Similarity	0.7847	NPC136649
Intermediate Similarity	0.7846	NPC19290
Intermediate Similarity	0.7843	NPC223335
Intermediate Similarity	0.7843	NPC40920
Intermediate Similarity	0.7842	NPC198388
Intermediate Similarity	0.7838	NPC139839
Intermediate Similarity	0.7838	NPC192568
Intermediate Similarity	0.7838	NPC471076
Intermediate Similarity	0.7838	NPC472969
Intermediate Similarity	0.7832	NPC265335
Intermediate Similarity	0.7829	NPC473241
Intermediate Similarity	0.7826	NPC295970
Intermediate Similarity	0.7823	NPC17537
Intermediate Similarity	0.7823	NPC98356
Intermediate Similarity	0.7823	NPC473855
Intermediate Similarity	0.7821	NPC134047
Intermediate Similarity	0.7821	NPC223006
Intermediate Similarity	0.7821	NPC272750
Intermediate Similarity	0.7821	NPC173729
Intermediate Similarity	0.7817	NPC471665
Intermediate Similarity	0.7817	NPC471664
Intermediate Similarity	0.7817	NPC90431
Intermediate Similarity	0.7817	NPC471719
Intermediate Similarity	0.7815	NPC474656
Intermediate Similarity	0.7815	NPC19380
Intermediate Similarity	0.7815	NPC44730
Intermediate Similarity	0.7815	NPC146277
Intermediate Similarity	0.781	NPC473993
Intermediate Similarity	0.781	NPC223807
Intermediate Similarity	0.7806	NPC124747
Intermediate Similarity	0.7806	NPC155754
Intermediate Similarity	0.7801	NPC471110
Intermediate Similarity	0.78	NPC93619
Intermediate Similarity	0.78	NPC243891
Intermediate Similarity	0.7795	NPC46844
Intermediate Similarity	0.7794	NPC88403
Intermediate Similarity	0.7794	NPC3221
Intermediate Similarity	0.7794	NPC257589
Intermediate Similarity	0.7794	NPC53305
Intermediate Similarity	0.7793	NPC245219
Intermediate Similarity	0.7793	NPC184053
Intermediate Similarity	0.7793	NPC31081
Intermediate Similarity	0.7793	NPC472332
Intermediate Similarity	0.7793	NPC472335
Intermediate Similarity	0.7792	NPC469654
Intermediate Similarity	0.7786	NPC25581
Intermediate Similarity	0.7786	NPC61
Intermediate Similarity	0.7786	NPC18074
Intermediate Similarity	0.7786	NPC5419
Intermediate Similarity	0.7785	NPC111785
Intermediate Similarity	0.7778	NPC165483
Intermediate Similarity	0.7778	NPC147379
Intermediate Similarity	0.7778	NPC163635
Intermediate Similarity	0.777	NPC319282
Intermediate Similarity	0.777	NPC275724
Intermediate Similarity	0.777	NPC244246
Intermediate Similarity	0.777	NPC215941
Intermediate Similarity	0.777	NPC137427
Intermediate Similarity	0.777	NPC208507
Intermediate Similarity	0.777	NPC123196
Intermediate Similarity	0.777	NPC472333
Intermediate Similarity	0.777	NPC311419
Intermediate Similarity	0.777	NPC65935
Intermediate Similarity	0.777	NPC2989
Intermediate Similarity	0.7769	NPC296526
Intermediate Similarity	0.7763	NPC62903
Intermediate Similarity	0.7763	NPC7178
Intermediate Similarity	0.7763	NPC477299
Intermediate Similarity	0.7762	NPC67349
Intermediate Similarity	0.7762	NPC279676
Intermediate Similarity	0.7762	NPC281780
Intermediate Similarity	0.7761	NPC177291
Intermediate Similarity	0.7761	NPC194416
Intermediate Similarity	0.776	NPC1065
Intermediate Similarity	0.7756	NPC55121
Intermediate Similarity	0.7756	NPC144557
Intermediate Similarity	0.7756	NPC174311
Intermediate Similarity	0.7755	NPC274960
Intermediate Similarity	0.7755	NPC223185
Intermediate Similarity	0.7755	NPC143120
Intermediate Similarity	0.7755	NPC470216
Intermediate Similarity	0.7755	NPC473909
Intermediate Similarity	0.7754	NPC87224
Intermediate Similarity	0.7754	NPC110313
Intermediate Similarity	0.7754	NPC210674
Intermediate Similarity	0.7754	NPC201419
Intermediate Similarity	0.7754	NPC222572
Intermediate Similarity	0.7752	NPC109241
Intermediate Similarity	0.7748	NPC95498
Intermediate Similarity	0.7748	NPC246566
Intermediate Similarity	0.7748	NPC56635
Intermediate Similarity	0.7748	NPC476434
Intermediate Similarity	0.7748	NPC267091
Intermediate Similarity	0.7746	NPC233350
Intermediate Similarity	0.7746	NPC182217
Intermediate Similarity	0.7746	NPC70680
Intermediate Similarity	0.7744	NPC31314
Intermediate Similarity	0.7744	NPC193193
Intermediate Similarity	0.7742	NPC44507
Intermediate Similarity	0.774	NPC43158
Intermediate Similarity	0.774	NPC37331
Intermediate Similarity	0.774	NPC192831
Intermediate Similarity	0.774	NPC277315
Intermediate Similarity	0.774	NPC319628
Intermediate Similarity	0.774	NPC303090
Intermediate Similarity	0.774	NPC284948
Intermediate Similarity	0.774	NPC472016
Intermediate Similarity	0.774	NPC469367
Intermediate Similarity	0.774	NPC220664
Intermediate Similarity	0.774	NPC258469
Intermediate Similarity	0.7737	NPC90128
Intermediate Similarity	0.7737	NPC84076
Intermediate Similarity	0.7737	NPC92207

Drug Structure

NPD6233 OpenBabel08211709092D 32 34 0 0 1 0 0 0 0 0999 V2000 -10.3923 3.0000 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 2.5981 -1.5000 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 -4.3301 -1.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 31 1 0 0 0 0 24 18 1 6 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001531
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	422.17
ALogP	-1.1134
MLogP	3.55
XLogP	6.293
HDA	3
HBD	1
Rotatable Bonds	14
TPSA	74.22
RO5 Violation	2