NPASS drugs

Drug Information

Drug ID:	NPD3240
Drug Name:	Tideglusib
Molecular Formula:	C19H14N2O2S
Canonical SMILES:	O=c1sn(c(=O)n1Cc1ccccc1)c1cccc2c1cccc2
Standard InCHI:	InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
Standard InCHIKey:	PMJIHLSCWIDGMD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3240

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	358
0.1-0.2	3076
0.2-0.3	11572
0.3-0.4	11079
0.4-0.5	3508
0.5-0.6	1146
0.6-0.7	142
0.7-0.8	9
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	0.7534	NPC109787
Intermediate Similarity	0.75	NPC79618
Intermediate Similarity	0.7273	NPC469560
Intermediate Similarity	0.7254	NPC471123
Intermediate Similarity	0.7222	NPC434
Intermediate Similarity	0.72	NPC66936
Intermediate Similarity	0.7133	NPC267508
Intermediate Similarity	0.7111	NPC475915
Intermediate Similarity	0.705	NPC145754
Remote Similarity	0.6968	NPC222029
Remote Similarity	0.696	NPC291610
Remote Similarity	0.6894	NPC187036
Remote Similarity	0.6879	NPC328590
Remote Similarity	0.686	NPC108800
Remote Similarity	0.6857	NPC252794
Remote Similarity	0.6824	NPC186284
Remote Similarity	0.6824	NPC22082
Remote Similarity	0.6815	NPC276085
Remote Similarity	0.6791	NPC288232
Remote Similarity	0.6688	NPC473329
Remote Similarity	0.6667	NPC323726
Remote Similarity	0.6646	NPC242269
Remote Similarity	0.6644	NPC130251
Remote Similarity	0.6642	NPC296163
Remote Similarity	0.66	NPC301760
Remote Similarity	0.6573	NPC476950
Remote Similarity	0.6569	NPC313449
Remote Similarity	0.6569	NPC192209
Remote Similarity	0.6568	NPC256288
Remote Similarity	0.6558	NPC212799
Remote Similarity	0.6529	NPC2933
Remote Similarity	0.6522	NPC264580
Remote Similarity	0.6515	NPC164802
Remote Similarity	0.65	NPC471122
Remote Similarity	0.65	NPC257490
Remote Similarity	0.6497	NPC117032
Remote Similarity	0.6491	NPC259626
Remote Similarity	0.649	NPC470301
Remote Similarity	0.6483	NPC187231
Remote Similarity	0.646	NPC68650
Remote Similarity	0.6453	NPC473615
Remote Similarity	0.6447	NPC238499
Remote Similarity	0.6442	NPC471124
Remote Similarity	0.6419	NPC313352
Remote Similarity	0.6416	NPC229484
Remote Similarity	0.6407	NPC470548
Remote Similarity	0.6403	NPC228515
Remote Similarity	0.6391	NPC302790
Remote Similarity	0.6386	NPC355
Remote Similarity	0.6379	NPC292675
Remote Similarity	0.6357	NPC226143
Remote Similarity	0.6345	NPC478079
Remote Similarity	0.6335	NPC104345
Remote Similarity	0.6333	NPC325599
Remote Similarity	0.6316	NPC207554
Remote Similarity	0.6316	NPC315051
Remote Similarity	0.6312	NPC316582
Remote Similarity	0.6308	NPC239854
Remote Similarity	0.6301	NPC209389
Remote Similarity	0.6299	NPC469537
Remote Similarity	0.629	NPC191444
Remote Similarity	0.6282	NPC470440
Remote Similarity	0.6279	NPC75496
Remote Similarity	0.6277	NPC314141
Remote Similarity	0.6275	NPC471574
Remote Similarity	0.6275	NPC312092
Remote Similarity	0.6275	NPC471164
Remote Similarity	0.6273	NPC51054
Remote Similarity	0.6267	NPC300299
Remote Similarity	0.6266	NPC318086
Remote Similarity	0.6265	NPC475248
Remote Similarity	0.6265	NPC63047
Remote Similarity	0.6259	NPC313673
Remote Similarity	0.6259	NPC9856
Remote Similarity	0.6258	NPC225319
Remote Similarity	0.625	NPC192533
Remote Similarity	0.6241	NPC291962
Remote Similarity	0.6241	NPC177684
Remote Similarity	0.624	NPC470926
Remote Similarity	0.6226	NPC33421
Remote Similarity	0.6226	NPC154602
Remote Similarity	0.6226	NPC243756
Remote Similarity	0.6211	NPC476219
Remote Similarity	0.621	NPC176858
Remote Similarity	0.62	NPC162417
Remote Similarity	0.62	NPC316104
Remote Similarity	0.6197	NPC161956
Remote Similarity	0.6197	NPC112373
Remote Similarity	0.6197	NPC258531
Remote Similarity	0.6196	NPC6436
Remote Similarity	0.6188	NPC285381
Remote Similarity	0.6188	NPC122106
Remote Similarity	0.6178	NPC469735
Remote Similarity	0.6178	NPC264589
Remote Similarity	0.6174	NPC207428
Remote Similarity	0.6171	NPC17273
Remote Similarity	0.6171	NPC141612
Remote Similarity	0.6171	NPC135601
Remote Similarity	0.6169	NPC104483
Remote Similarity	0.6164	NPC250476
Remote Similarity	0.6158	NPC128582
Remote Similarity	0.6154	NPC285622
Remote Similarity	0.6154	NPC136002
Remote Similarity	0.6154	NPC473743
Remote Similarity	0.6149	NPC295021
Remote Similarity	0.6149	NPC473417
Remote Similarity	0.6149	NPC281094
Remote Similarity	0.6149	NPC200214
Remote Similarity	0.6139	NPC469740
Remote Similarity	0.6124	NPC276430
Remote Similarity	0.6114	NPC307396
Remote Similarity	0.6111	NPC476297
Remote Similarity	0.6107	NPC231382
Remote Similarity	0.6104	NPC169433
Remote Similarity	0.6093	NPC473930
Remote Similarity	0.6092	NPC470205
Remote Similarity	0.609	NPC277157
Remote Similarity	0.6069	NPC254698
Remote Similarity	0.6069	NPC328683
Remote Similarity	0.6069	NPC283130
Remote Similarity	0.6067	NPC53044
Remote Similarity	0.6061	NPC201424
Remote Similarity	0.6059	NPC177261
Remote Similarity	0.6051	NPC311330
Remote Similarity	0.6048	NPC2165
Remote Similarity	0.6048	NPC195507
Remote Similarity	0.6039	NPC314102
Remote Similarity	0.6039	NPC251722
Remote Similarity	0.6038	NPC478186
Remote Similarity	0.6037	NPC477887
Remote Similarity	0.6037	NPC113946
Remote Similarity	0.6032	NPC78154
Remote Similarity	0.6025	NPC206592
Remote Similarity	0.6024	NPC282339
Remote Similarity	0.6024	NPC99632
Remote Similarity	0.6024	NPC469741
Remote Similarity	0.6016	NPC322040
Remote Similarity	0.6014	NPC54102
Remote Similarity	0.6014	NPC162689
Remote Similarity	0.6014	NPC250361
Remote Similarity	0.6013	NPC198988
Remote Similarity	0.6	NPC243162
Remote Similarity	0.6	NPC477134
Remote Similarity	0.6	NPC293487
Remote Similarity	0.6	NPC206819
Remote Similarity	0.6	NPC41257
Remote Similarity	0.6	NPC318065
Remote Similarity	0.6	NPC56765
Remote Similarity	0.6	NPC472258
Remote Similarity	0.6	NPC268534
Remote Similarity	0.6	NPC79213
Remote Similarity	0.5988	NPC478182
Remote Similarity	0.5987	NPC184437
Remote Similarity	0.5985	NPC326792
Remote Similarity	0.5984	NPC104070
Remote Similarity	0.5984	NPC474088
Remote Similarity	0.5977	NPC286994
Remote Similarity	0.5976	NPC29285
Remote Similarity	0.5969	NPC329430
Remote Similarity	0.5965	NPC251212
Remote Similarity	0.5965	NPC139085
Remote Similarity	0.5965	NPC214626
Remote Similarity	0.5965	NPC96901
Remote Similarity	0.5964	NPC215584
Remote Similarity	0.5964	NPC44773
Remote Similarity	0.5962	NPC88097
Remote Similarity	0.596	NPC476689
Remote Similarity	0.596	NPC22079
Remote Similarity	0.596	NPC476687
Remote Similarity	0.596	NPC476685
Remote Similarity	0.596	NPC282398
Remote Similarity	0.5956	NPC55529
Remote Similarity	0.5951	NPC200743
Remote Similarity	0.5949	NPC20144
Remote Similarity	0.5941	NPC91895
Remote Similarity	0.5941	NPC194411
Remote Similarity	0.594	NPC329375
Remote Similarity	0.5939	NPC286427
Remote Similarity	0.5938	NPC254798
Remote Similarity	0.5935	NPC125746
Remote Similarity	0.5935	NPC83214
Remote Similarity	0.5935	NPC150259
Remote Similarity	0.5933	NPC473762
Remote Similarity	0.5931	NPC314192
Remote Similarity	0.5929	NPC57051
Remote Similarity	0.5928	NPC472101
Remote Similarity	0.5928	NPC194881
Remote Similarity	0.5928	NPC472120
Remote Similarity	0.5928	NPC472117
Remote Similarity	0.5926	NPC475763
Remote Similarity	0.5926	NPC474695
Remote Similarity	0.5924	NPC2949
Remote Similarity	0.5924	NPC59084
Remote Similarity	0.5921	NPC475450
Remote Similarity	0.5917	NPC478183
Remote Similarity	0.5915	NPC147957
Remote Similarity	0.5896	NPC474430
Remote Similarity	0.5894	NPC473587
Remote Similarity	0.5893	NPC478184
Remote Similarity	0.589	NPC39818

Drug Structure

NPD3240 OpenBabel08211703112D 24 27 0 0 0 0 0 0 0 0999 V2000 -3.5594 -2.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -3.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -3.5408 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 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -2.6272 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 2.6456 -0.4067 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 0.8090 -1.4013 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 -0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 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 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018033
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11313622
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.08
ALogP	0.3694
MLogP	3
XLogP	6.64
HDA	4
HBD	0
Rotatable Bonds	3
TPSA	65.92
RO5 Violation	1