NPASS drugs

Drug Information

Drug ID:	NPD5453
Drug Name:	Sodelglitazar
Molecular Formula:	C23H21F4NO3S2
Canonical SMILES:	OC(=O)C(Oc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1F)C(F)(F)F)(C)C
Standard InCHI:	InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)
Standard InCHIKey:	ZUGQWAYOWCBWGM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5453

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	307
0.1-0.2	2573
0.2-0.3	10263
0.3-0.4	3524
0.4-0.5	12557
0.5-0.6	1600
0.6-0.7	64
0.7-0.8	2
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	0.7255	NPC249662
Intermediate Similarity	0.7212	NPC238242
Remote Similarity	0.6793	NPC470889
Remote Similarity	0.6698	NPC188104
Remote Similarity	0.6682	NPC168486
Remote Similarity	0.6682	NPC222592
Remote Similarity	0.6468	NPC128115
Remote Similarity	0.645	NPC251036
Remote Similarity	0.6425	NPC475190
Remote Similarity	0.6416	NPC475085
Remote Similarity	0.6416	NPC475112
Remote Similarity	0.6416	NPC291535
Remote Similarity	0.6359	NPC26850
Remote Similarity	0.6355	NPC283152
Remote Similarity	0.6351	NPC279401
Remote Similarity	0.6351	NPC79293
Remote Similarity	0.6348	NPC470931
Remote Similarity	0.6338	NPC312872
Remote Similarity	0.6333	NPC153467
Remote Similarity	0.632	NPC14877
Remote Similarity	0.632	NPC145178
Remote Similarity	0.632	NPC475350
Remote Similarity	0.6311	NPC72211
Remote Similarity	0.6308	NPC288943
Remote Similarity	0.6301	NPC204385
Remote Similarity	0.6295	NPC70259
Remote Similarity	0.6293	NPC26872
Remote Similarity	0.6267	NPC206201
Remote Similarity	0.6267	NPC70956
Remote Similarity	0.6267	NPC243834
Remote Similarity	0.6261	NPC476106
Remote Similarity	0.625	NPC205934
Remote Similarity	0.625	NPC43787
Remote Similarity	0.6233	NPC280964
Remote Similarity	0.6233	NPC141915
Remote Similarity	0.6233	NPC114335
Remote Similarity	0.619	NPC177404
Remote Similarity	0.6184	NPC11017
Remote Similarity	0.618	NPC209769
Remote Similarity	0.6174	NPC162484
Remote Similarity	0.617	NPC48353
Remote Similarity	0.6167	NPC280799
Remote Similarity	0.6157	NPC267423
Remote Similarity	0.6144	NPC74562
Remote Similarity	0.6144	NPC316181
Remote Similarity	0.6144	NPC151781
Remote Similarity	0.6143	NPC471593
Remote Similarity	0.6136	NPC320394
Remote Similarity	0.6126	NPC66083
Remote Similarity	0.6087	NPC476044
Remote Similarity	0.6081	NPC61350
Remote Similarity	0.6078	NPC470930
Remote Similarity	0.6069	NPC140284
Remote Similarity	0.6069	NPC75609
Remote Similarity	0.6061	NPC199277
Remote Similarity	0.6061	NPC135887
Remote Similarity	0.6059	NPC87413
Remote Similarity	0.6052	NPC304183
Remote Similarity	0.6043	NPC201697
Remote Similarity	0.604	NPC476995
Remote Similarity	0.6034	NPC469440
Remote Similarity	0.6026	NPC193777
Remote Similarity	0.6017	NPC470586
Remote Similarity	0.6009	NPC118511
Remote Similarity	0.6	NPC122427
Remote Similarity	0.6	NPC329961
Remote Similarity	0.5992	NPC174760
Remote Similarity	0.5984	NPC314633
Remote Similarity	0.5983	NPC300156
Remote Similarity	0.5973	NPC469390
Remote Similarity	0.5973	NPC474798
Remote Similarity	0.5968	NPC476999
Remote Similarity	0.5967	NPC477532
Remote Similarity	0.5967	NPC198503
Remote Similarity	0.5966	NPC223427
Remote Similarity	0.5965	NPC131017
Remote Similarity	0.5964	NPC197881
Remote Similarity	0.5964	NPC49051
Remote Similarity	0.5957	NPC4687
Remote Similarity	0.5957	NPC321428
Remote Similarity	0.5956	NPC128751
Remote Similarity	0.5955	NPC472168
Remote Similarity	0.5951	NPC476997
Remote Similarity	0.5949	NPC219664
Remote Similarity	0.5947	NPC133140
Remote Similarity	0.5947	NPC195268
Remote Similarity	0.5941	NPC266931
Remote Similarity	0.594	NPC164374
Remote Similarity	0.594	NPC137929
Remote Similarity	0.594	NPC257511
Remote Similarity	0.5938	NPC194040
Remote Similarity	0.5934	NPC169402
Remote Similarity	0.5931	NPC128823
Remote Similarity	0.5929	NPC106833
Remote Similarity	0.5929	NPC469497
Remote Similarity	0.5927	NPC476998
Remote Similarity	0.5927	NPC476996
Remote Similarity	0.5926	NPC150239
Remote Similarity	0.5919	NPC62069
Remote Similarity	0.5917	NPC474409
Remote Similarity	0.5917	NPC116238
Remote Similarity	0.5911	NPC206251
Remote Similarity	0.5911	NPC74382
Remote Similarity	0.5909	NPC473822
Remote Similarity	0.5909	NPC184408
Remote Similarity	0.5906	NPC475844
Remote Similarity	0.5905	NPC161108
Remote Similarity	0.5905	NPC477019
Remote Similarity	0.59	NPC251160
Remote Similarity	0.59	NPC203168
Remote Similarity	0.59	NPC202605
Remote Similarity	0.59	NPC472098
Remote Similarity	0.59	NPC112206
Remote Similarity	0.5897	NPC475774
Remote Similarity	0.5893	NPC94943
Remote Similarity	0.5893	NPC42591
Remote Similarity	0.5892	NPC152768
Remote Similarity	0.5892	NPC288349
Remote Similarity	0.5892	NPC148183
Remote Similarity	0.5887	NPC315822
Remote Similarity	0.5887	NPC476994
Remote Similarity	0.5885	NPC242928
Remote Similarity	0.5882	NPC11464
Remote Similarity	0.5878	NPC118121
Remote Similarity	0.5877	NPC165538
Remote Similarity	0.5875	NPC476287
Remote Similarity	0.5875	NPC478074
Remote Similarity	0.5874	NPC176127
Remote Similarity	0.5865	NPC39679
Remote Similarity	0.5864	NPC194724
Remote Similarity	0.5862	NPC18487
Remote Similarity	0.5861	NPC54066
Remote Similarity	0.5861	NPC469439
Remote Similarity	0.5859	NPC134079
Remote Similarity	0.5852	NPC307963
Remote Similarity	0.5852	NPC230403
Remote Similarity	0.5848	NPC84478
Remote Similarity	0.5848	NPC190007
Remote Similarity	0.5847	NPC187145
Remote Similarity	0.5847	NPC472111
Remote Similarity	0.5844	NPC204446
Remote Similarity	0.5844	NPC247803
Remote Similarity	0.584	NPC326930
Remote Similarity	0.584	NPC85879
Remote Similarity	0.584	NPC469589
Remote Similarity	0.584	NPC53255
Remote Similarity	0.584	NPC475301
Remote Similarity	0.5833	NPC53069
Remote Similarity	0.5833	NPC473180
Remote Similarity	0.5833	NPC296482
Remote Similarity	0.5833	NPC202768
Remote Similarity	0.5833	NPC277351
Remote Similarity	0.583	NPC471615
Remote Similarity	0.5826	NPC3207
Remote Similarity	0.5823	NPC252251
Remote Similarity	0.5823	NPC193238
Remote Similarity	0.5823	NPC274640
Remote Similarity	0.5817	NPC13603
Remote Similarity	0.5817	NPC475196
Remote Similarity	0.5815	NPC110741
Remote Similarity	0.5815	NPC61435
Remote Similarity	0.5815	NPC246700
Remote Similarity	0.5812	NPC31930
Remote Similarity	0.5811	NPC41982
Remote Similarity	0.5809	NPC39500
Remote Similarity	0.5805	NPC476581
Remote Similarity	0.5805	NPC285016
Remote Similarity	0.5805	NPC36229
Remote Similarity	0.5805	NPC16452
Remote Similarity	0.5804	NPC212535
Remote Similarity	0.5802	NPC472588
Remote Similarity	0.5801	NPC251090
Remote Similarity	0.58	NPC209174
Remote Similarity	0.5796	NPC477533
Remote Similarity	0.5794	NPC255800
Remote Similarity	0.5794	NPC96584
Remote Similarity	0.5787	NPC477587
Remote Similarity	0.5787	NPC295898
Remote Similarity	0.5787	NPC6786
Remote Similarity	0.5787	NPC477589
Remote Similarity	0.5785	NPC235076
Remote Similarity	0.5781	NPC45190
Remote Similarity	0.5781	NPC472287
Remote Similarity	0.5781	NPC472286
Remote Similarity	0.578	NPC24990
Remote Similarity	0.5779	NPC197141
Remote Similarity	0.5779	NPC23614
Remote Similarity	0.5779	NPC473041
Remote Similarity	0.5779	NPC96321
Remote Similarity	0.5779	NPC100079
Remote Similarity	0.5777	NPC477531
Remote Similarity	0.5777	NPC60553
Remote Similarity	0.5772	NPC60621
Remote Similarity	0.5771	NPC315411
Remote Similarity	0.5769	NPC121772
Remote Similarity	0.5769	NPC234197
Remote Similarity	0.5768	NPC310211
Remote Similarity	0.5768	NPC328928
Remote Similarity	0.5768	NPC308137
Remote Similarity	0.5766	NPC473449

Drug Structure

NPD5453 OpenBabel08211708292D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.3776 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9757 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4757 1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 1.0839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 0.2628 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 0.6695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -1.1340 0.0000 F 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 -6.1097 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 S 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 -8.7078 0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 16 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 23 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 20 28 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001877
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9805950
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.09
ALogP	4.0523
MLogP	2.89
XLogP	6.905
HDA	3
HBD	1
Rotatable Bonds	17
TPSA	112.96
RO5 Violation	1