NPASS drugs

Drug Information

Drug ID:	NPD6834
Drug Name:	Gliquidone
Molecular Formula:	C27H33N3O6S
Canonical SMILES:	COc1ccc2c(c1)C(=O)N(C(=O)C2(C)C)CCc1ccc(cc1)S(=O)(=O)NC(=NC1CCCCC1)O
Standard InCHI:	InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
Standard InCHIKey:	LLJFMFZYVVLQKT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6834

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	231
0.1-0.2	1271
0.2-0.3	4650
0.3-0.4	8224
0.4-0.5	5836
0.5-0.6	9987
0.6-0.7	683
0.7-0.8	8
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	0.7344	NPC222524
Intermediate Similarity	0.7225	NPC266425
Intermediate Similarity	0.712	NPC119669
Intermediate Similarity	0.7085	NPC169387
Intermediate Similarity	0.7085	NPC477259
Intermediate Similarity	0.705	NPC208890
Intermediate Similarity	0.7037	NPC135006
Intermediate Similarity	0.701	NPC24228
Remote Similarity	0.6919	NPC99723
Remote Similarity	0.6915	NPC124626
Remote Similarity	0.6911	NPC153631
Remote Similarity	0.69	NPC116007
Remote Similarity	0.6878	NPC477258
Remote Similarity	0.6872	NPC471316
Remote Similarity	0.6834	NPC27887
Remote Similarity	0.6823	NPC314725
Remote Similarity	0.6823	NPC313375
Remote Similarity	0.6788	NPC476569
Remote Similarity	0.6774	NPC470019
Remote Similarity	0.6774	NPC38964
Remote Similarity	0.6748	NPC469816
Remote Similarity	0.6748	NPC469815
Remote Similarity	0.6733	NPC83511
Remote Similarity	0.6732	NPC226708
Remote Similarity	0.6712	NPC82056
Remote Similarity	0.6699	NPC5374
Remote Similarity	0.6683	NPC281629
Remote Similarity	0.6667	NPC328750
Remote Similarity	0.6667	NPC303581
Remote Similarity	0.6667	NPC213206
Remote Similarity	0.6667	NPC474915
Remote Similarity	0.6667	NPC67978
Remote Similarity	0.6667	NPC188163
Remote Similarity	0.6651	NPC71124
Remote Similarity	0.665	NPC86469
Remote Similarity	0.665	NPC473748
Remote Similarity	0.6649	NPC287757
Remote Similarity	0.6649	NPC319320
Remote Similarity	0.6635	NPC125924
Remote Similarity	0.663	NPC307682
Remote Similarity	0.6617	NPC121400
Remote Similarity	0.6613	NPC185838
Remote Similarity	0.6613	NPC9373
Remote Similarity	0.6612	NPC314682
Remote Similarity	0.661	NPC471321
Remote Similarity	0.661	NPC471306
Remote Similarity	0.6601	NPC102760
Remote Similarity	0.66	NPC308267
Remote Similarity	0.6596	NPC147390
Remote Similarity	0.6596	NPC135538
Remote Similarity	0.6596	NPC24233
Remote Similarity	0.6596	NPC246587
Remote Similarity	0.6596	NPC476571
Remote Similarity	0.6596	NPC428
Remote Similarity	0.6595	NPC476567
Remote Similarity	0.6595	NPC128019
Remote Similarity	0.6595	NPC136860
Remote Similarity	0.6591	NPC218323
Remote Similarity	0.6588	NPC471031
Remote Similarity	0.6588	NPC469689
Remote Similarity	0.6582	NPC471651
Remote Similarity	0.6579	NPC476579
Remote Similarity	0.6578	NPC290404
Remote Similarity	0.6576	NPC470925
Remote Similarity	0.6573	NPC207971
Remote Similarity	0.6562	NPC80129
Remote Similarity	0.6562	NPC187022
Remote Similarity	0.6561	NPC60538
Remote Similarity	0.6561	NPC207824
Remote Similarity	0.6556	NPC325568
Remote Similarity	0.6553	NPC283207
Remote Similarity	0.6545	NPC58661
Remote Similarity	0.6543	NPC179825
Remote Similarity	0.6543	NPC476144
Remote Similarity	0.6543	NPC16107
Remote Similarity	0.6543	NPC321505
Remote Similarity	0.6543	NPC51957
Remote Similarity	0.6543	NPC106295
Remote Similarity	0.6543	NPC210437
Remote Similarity	0.6543	NPC476151
Remote Similarity	0.6543	NPC324081
Remote Similarity	0.6543	NPC191376
Remote Similarity	0.6542	NPC268077
Remote Similarity	0.6538	NPC254957
Remote Similarity	0.6531	NPC475393
Remote Similarity	0.6528	NPC247639
Remote Similarity	0.6528	NPC25084
Remote Similarity	0.6526	NPC151895
Remote Similarity	0.6526	NPC88249
Remote Similarity	0.6526	NPC220858
Remote Similarity	0.6526	NPC192768
Remote Similarity	0.6526	NPC97221
Remote Similarity	0.6524	NPC163867
Remote Similarity	0.652	NPC235194
Remote Similarity	0.6508	NPC7467
Remote Similarity	0.6507	NPC198401
Remote Similarity	0.6497	NPC208280
Remote Similarity	0.6497	NPC4138
Remote Similarity	0.6497	NPC284183
Remote Similarity	0.6497	NPC121275
Remote Similarity	0.6492	NPC8337
Remote Similarity	0.6492	NPC85747
Remote Similarity	0.6492	NPC476568
Remote Similarity	0.6492	NPC76213
Remote Similarity	0.6492	NPC277669
Remote Similarity	0.6482	NPC241055
Remote Similarity	0.6481	NPC308943
Remote Similarity	0.6477	NPC39701
Remote Similarity	0.6477	NPC207757
Remote Similarity	0.6477	NPC110416
Remote Similarity	0.6477	NPC184026
Remote Similarity	0.6477	NPC249797
Remote Similarity	0.6477	NPC127674
Remote Similarity	0.6477	NPC2413
Remote Similarity	0.6477	NPC189266
Remote Similarity	0.6477	NPC469817
Remote Similarity	0.6477	NPC204828
Remote Similarity	0.6477	NPC295691
Remote Similarity	0.6477	NPC172765
Remote Similarity	0.6477	NPC278799
Remote Similarity	0.6477	NPC276588
Remote Similarity	0.6477	NPC54379
Remote Similarity	0.6477	NPC193949
Remote Similarity	0.6477	NPC5238
Remote Similarity	0.6474	NPC477565
Remote Similarity	0.6474	NPC103379
Remote Similarity	0.6473	NPC174629
Remote Similarity	0.6471	NPC298339
Remote Similarity	0.6465	NPC268503
Remote Similarity	0.6465	NPC206941
Remote Similarity	0.6465	NPC317272
Remote Similarity	0.6465	NPC256012
Remote Similarity	0.6465	NPC42549
Remote Similarity	0.6465	NPC240841
Remote Similarity	0.6465	NPC250846
Remote Similarity	0.6462	NPC207239
Remote Similarity	0.6462	NPC267414
Remote Similarity	0.6462	NPC118804
Remote Similarity	0.6462	NPC216816
Remote Similarity	0.6458	NPC26601
Remote Similarity	0.6455	NPC144863
Remote Similarity	0.6455	NPC95075
Remote Similarity	0.6455	NPC253883
Remote Similarity	0.6455	NPC90844
Remote Similarity	0.645	NPC164608
Remote Similarity	0.645	NPC109925
Remote Similarity	0.6447	NPC59567
Remote Similarity	0.6443	NPC57512
Remote Similarity	0.644	NPC478189
Remote Similarity	0.6439	NPC138083
Remote Similarity	0.6436	NPC20395
Remote Similarity	0.6429	NPC226428
Remote Similarity	0.6429	NPC475780
Remote Similarity	0.6425	NPC470708
Remote Similarity	0.6425	NPC477564
Remote Similarity	0.6425	NPC2295
Remote Similarity	0.6421	NPC475959
Remote Similarity	0.642	NPC217277
Remote Similarity	0.6418	NPC227683
Remote Similarity	0.6418	NPC108434
Remote Similarity	0.6418	NPC475215
Remote Similarity	0.6415	NPC124302
Remote Similarity	0.6415	NPC46744
Remote Similarity	0.6415	NPC14622
Remote Similarity	0.6415	NPC215098
Remote Similarity	0.6415	NPC70290
Remote Similarity	0.6415	NPC73020
Remote Similarity	0.6414	NPC3375
Remote Similarity	0.6414	NPC39103
Remote Similarity	0.6414	NPC231198
Remote Similarity	0.6414	NPC2770
Remote Similarity	0.6414	NPC255607
Remote Similarity	0.641	NPC79328
Remote Similarity	0.6408	NPC149571
Remote Similarity	0.6406	NPC326316
Remote Similarity	0.6406	NPC81733
Remote Similarity	0.6404	NPC241704
Remote Similarity	0.64	NPC470324
Remote Similarity	0.64	NPC66573
Remote Similarity	0.6392	NPC123323
Remote Similarity	0.6389	NPC120251
Remote Similarity	0.6387	NPC219162
Remote Similarity	0.6387	NPC92541
Remote Similarity	0.6378	NPC221864
Remote Similarity	0.6378	NPC231572
Remote Similarity	0.6377	NPC472533
Remote Similarity	0.6373	NPC327005
Remote Similarity	0.6373	NPC270301
Remote Similarity	0.6373	NPC476580
Remote Similarity	0.6364	NPC233650
Remote Similarity	0.6359	NPC473007
Remote Similarity	0.6359	NPC476443
Remote Similarity	0.6359	NPC133817
Remote Similarity	0.6359	NPC203784
Remote Similarity	0.6359	NPC170503
Remote Similarity	0.6359	NPC126519
Remote Similarity	0.6355	NPC120671
Remote Similarity	0.6355	NPC72788
Remote Similarity	0.6355	NPC268170
Remote Similarity	0.6355	NPC314100

Drug Structure

NPD6834 OpenBabel08211710072D 39 42 0 0 0 0 0 0 0 0999 V2000 -7.9659 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3912 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 3.4641 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 2.5000 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 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -1.7321 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 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 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 -8.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 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 -7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 -9.0000 -3.4641 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 19 28 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 25 32 2 0 0 0 0 26 28 2 3 0 0 0 26 29 1 0 0 0 0 26 33 1 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 33 39 1 0 0 0 0 34 37 2 0 0 0 0 35 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000924
DrugBank	DB01251
ChEMBL	CHEMBL383634
IUPHAR/BPS
PharmaGKB	PA164744895
KEGG Drug	D02430
PubChem CID	91610
ChEBI	93416
CAS Number	33342-05-1

Drug Properties

Molecular Weight	527.21
ALogP	-1.7309
MLogP	3.33
XLogP	4.401
HDA	8
HBD	2
Rotatable Bonds	12
TPSA	133.75
RO5 Violation	0