NPASS drugs

Drug Information

Drug ID:	NPD7981
Drug Name:	SQ-33800
Molecular Formula:	C35H57N5O8S2
Canonical SMILES:	CCCCNS(=O)(=O)CC(C(C(N=C(C(Cc1cnc[nH]1)N=C(C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)O)O)CC1CCCCC1)O)O
Standard InCHI:	InChI=1S/C35H57N5O8S2/c1-5-6-17-38-50(47,48)23-31(41)32(42)29(19-26-15-11-8-12-16-26)39-34(44)30(20-28-21-36-24-37-28)40-33(43)27(18-25-13-9-7-10-14-25)22-49(45,46)35(2,3)4/h7,9-10,13-14,21,24,26-27,29-32,38,41-42H,5-6,8,11-12,15-20,22-23H2,1-4H3,(H,36,37)(H,39,44)(H,40,43)
Standard InCHIKey:	ZIMBBOOTTYBWFG-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7981

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	272
0.1-0.2	1832
0.2-0.3	13348
0.3-0.4	11273
0.4-0.5	2416
0.5-0.6	1475
0.6-0.7	268
0.7-0.8	6
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	0.782	NPC238945
Intermediate Similarity	0.7184	NPC313504
Intermediate Similarity	0.7181	NPC282531
Intermediate Similarity	0.7048	NPC69843
Intermediate Similarity	0.7035	NPC323244
Intermediate Similarity	0.7018	NPC54981
Remote Similarity	0.6987	NPC328924
Remote Similarity	0.6986	NPC110602
Remote Similarity	0.6986	NPC75726
Remote Similarity	0.6986	NPC31385
Remote Similarity	0.6961	NPC163055
Remote Similarity	0.6941	NPC320968
Remote Similarity	0.6912	NPC323927
Remote Similarity	0.6881	NPC71238
Remote Similarity	0.6847	NPC248454
Remote Similarity	0.6782	NPC314603
Remote Similarity	0.6759	NPC54537
Remote Similarity	0.6759	NPC469308
Remote Similarity	0.6754	NPC64216
Remote Similarity	0.675	NPC160105
Remote Similarity	0.6705	NPC477633
Remote Similarity	0.6682	NPC475506
Remote Similarity	0.6681	NPC39092
Remote Similarity	0.6653	NPC478013
Remote Similarity	0.6651	NPC476874
Remote Similarity	0.6651	NPC155143
Remote Similarity	0.6624	NPC89987
Remote Similarity	0.662	NPC473640
Remote Similarity	0.6596	NPC63279
Remote Similarity	0.6592	NPC113369
Remote Similarity	0.659	NPC100321
Remote Similarity	0.6588	NPC477634
Remote Similarity	0.6584	NPC474561
Remote Similarity	0.6584	NPC49954
Remote Similarity	0.6582	NPC469975
Remote Similarity	0.6578	NPC54744
Remote Similarity	0.6578	NPC282247
Remote Similarity	0.6577	NPC314957
Remote Similarity	0.6571	NPC188387
Remote Similarity	0.6571	NPC163421
Remote Similarity	0.6568	NPC297642
Remote Similarity	0.6567	NPC40779
Remote Similarity	0.6534	NPC314056
Remote Similarity	0.6534	NPC125181
Remote Similarity	0.6534	NPC263117
Remote Similarity	0.6534	NPC242872
Remote Similarity	0.6522	NPC477119
Remote Similarity	0.6522	NPC473317
Remote Similarity	0.6516	NPC473376
Remote Similarity	0.6507	NPC233936
Remote Similarity	0.6502	NPC54988
Remote Similarity	0.6491	NPC79386
Remote Similarity	0.6485	NPC311276
Remote Similarity	0.6484	NPC470497
Remote Similarity	0.6473	NPC162860
Remote Similarity	0.6473	NPC107077
Remote Similarity	0.6473	NPC223791
Remote Similarity	0.6471	NPC63751
Remote Similarity	0.6471	NPC201700
Remote Similarity	0.6466	NPC150447
Remote Similarity	0.6465	NPC477167
Remote Similarity	0.6465	NPC473342
Remote Similarity	0.6461	NPC477418
Remote Similarity	0.6461	NPC477420
Remote Similarity	0.645	NPC469762
Remote Similarity	0.6449	NPC95783
Remote Similarity	0.6438	NPC125597
Remote Similarity	0.6436	NPC282231
Remote Similarity	0.6425	NPC193761
Remote Similarity	0.6414	NPC165743
Remote Similarity	0.6405	NPC295452
Remote Similarity	0.6405	NPC171393
Remote Similarity	0.6402	NPC213629
Remote Similarity	0.6402	NPC478028
Remote Similarity	0.64	NPC469785
Remote Similarity	0.6394	NPC315715
Remote Similarity	0.6391	NPC281049
Remote Similarity	0.6388	NPC75634
Remote Similarity	0.6388	NPC471603
Remote Similarity	0.6386	NPC279918
Remote Similarity	0.6385	NPC474707
Remote Similarity	0.6384	NPC54420
Remote Similarity	0.6381	NPC300688
Remote Similarity	0.6371	NPC475859
Remote Similarity	0.6371	NPC475969
Remote Similarity	0.6371	NPC474877
Remote Similarity	0.6371	NPC160666
Remote Similarity	0.6364	NPC151939
Remote Similarity	0.6364	NPC59269
Remote Similarity	0.6359	NPC474177
Remote Similarity	0.6357	NPC478012
Remote Similarity	0.6357	NPC478011
Remote Similarity	0.6357	NPC321939
Remote Similarity	0.6355	NPC317030
Remote Similarity	0.635	NPC212376
Remote Similarity	0.635	NPC211572
Remote Similarity	0.635	NPC70922
Remote Similarity	0.635	NPC75540
Remote Similarity	0.635	NPC80597
Remote Similarity	0.6349	NPC478029
Remote Similarity	0.6348	NPC477114
Remote Similarity	0.6344	NPC242923
Remote Similarity	0.6338	NPC15102
Remote Similarity	0.6338	NPC477118
Remote Similarity	0.6332	NPC314176
Remote Similarity	0.6329	NPC477176
Remote Similarity	0.6329	NPC470730
Remote Similarity	0.6329	NPC89562
Remote Similarity	0.6329	NPC477175
Remote Similarity	0.6329	NPC470729
Remote Similarity	0.6327	NPC478158
Remote Similarity	0.6326	NPC65215
Remote Similarity	0.6326	NPC173028
Remote Similarity	0.6324	NPC194640
Remote Similarity	0.6324	NPC78375
Remote Similarity	0.6324	NPC469813
Remote Similarity	0.6324	NPC476446
Remote Similarity	0.6318	NPC470499
Remote Similarity	0.6318	NPC265576
Remote Similarity	0.6314	NPC476492
Remote Similarity	0.6311	NPC477805
Remote Similarity	0.6311	NPC477795
Remote Similarity	0.6311	NPC477806
Remote Similarity	0.6311	NPC477796
Remote Similarity	0.631	NPC41982
Remote Similarity	0.6308	NPC94752
Remote Similarity	0.6308	NPC477120
Remote Similarity	0.6304	NPC180462
Remote Similarity	0.6303	NPC477177
Remote Similarity	0.63	NPC25008
Remote Similarity	0.63	NPC469760
Remote Similarity	0.63	NPC73952
Remote Similarity	0.63	NPC469763
Remote Similarity	0.63	NPC259644
Remote Similarity	0.63	NPC469765
Remote Similarity	0.63	NPC469786
Remote Similarity	0.6298	NPC314557
Remote Similarity	0.6293	NPC250178
Remote Similarity	0.629	NPC293917
Remote Similarity	0.6279	NPC204565
Remote Similarity	0.6275	NPC470203
Remote Similarity	0.6273	NPC229332
Remote Similarity	0.6269	NPC8590
Remote Similarity	0.6256	NPC141377
Remote Similarity	0.6256	NPC294693
Remote Similarity	0.6256	NPC133366
Remote Similarity	0.6256	NPC230869
Remote Similarity	0.6256	NPC300238
Remote Similarity	0.6255	NPC130570
Remote Similarity	0.625	NPC477635
Remote Similarity	0.625	NPC477630
Remote Similarity	0.6244	NPC48938
Remote Similarity	0.6244	NPC171317
Remote Similarity	0.624	NPC314882
Remote Similarity	0.6239	NPC477166
Remote Similarity	0.6239	NPC304187
Remote Similarity	0.6234	NPC471192
Remote Similarity	0.6234	NPC251936
Remote Similarity	0.6228	NPC5145
Remote Similarity	0.6225	NPC470204
Remote Similarity	0.6223	NPC308906
Remote Similarity	0.6218	NPC156003
Remote Similarity	0.6211	NPC127677
Remote Similarity	0.6209	NPC68354
Remote Similarity	0.6204	NPC313514
Remote Similarity	0.6199	NPC272483
Remote Similarity	0.6195	NPC475288
Remote Similarity	0.619	NPC478157
Remote Similarity	0.619	NPC313640
Remote Similarity	0.619	NPC472586
Remote Similarity	0.619	NPC317054
Remote Similarity	0.619	NPC329688
Remote Similarity	0.619	NPC189812
Remote Similarity	0.6182	NPC239660
Remote Similarity	0.6182	NPC106235
Remote Similarity	0.6179	NPC316756
Remote Similarity	0.6176	NPC107160
Remote Similarity	0.6174	NPC6865
Remote Similarity	0.6174	NPC153980
Remote Similarity	0.6172	NPC470498
Remote Similarity	0.617	NPC471506
Remote Similarity	0.6169	NPC315126
Remote Similarity	0.6169	NPC216713
Remote Similarity	0.6169	NPC314774
Remote Similarity	0.6168	NPC139291
Remote Similarity	0.6168	NPC472108
Remote Similarity	0.6168	NPC469358
Remote Similarity	0.6167	NPC473362
Remote Similarity	0.6167	NPC166492
Remote Similarity	0.6167	NPC46225
Remote Similarity	0.6164	NPC204491
Remote Similarity	0.616	NPC19170
Remote Similarity	0.6157	NPC315555
Remote Similarity	0.6157	NPC235684
Remote Similarity	0.6157	NPC158055
Remote Similarity	0.615	NPC314491
Remote Similarity	0.6143	NPC472123
Remote Similarity	0.6142	NPC478006
Remote Similarity	0.613	NPC72956
Remote Similarity	0.6121	NPC314394

Drug Structure

NPD7981 OpenBabel08211712032D 56 58 0 0 1 0 0 0 0 0999 V2000 -6.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 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 -6.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -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 1.5000 -2.5981 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 -7.5000 -4.3301 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 0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 1.5000 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 -5.5000 -2.5981 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 -4.4067 2.6456 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 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 -1.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.0000 -1.7321 0.0000 C 0 0 3 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 -4.5000 -0.8660 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 -3.6636 3.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 1.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 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 -3.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 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 -5.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.0000 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 -6.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 25 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 18 27 1 0 0 0 0 19 26 1 0 0 0 0 19 29 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 28 2 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 31 1 0 0 0 0 23 50 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 27 33 1 0 0 0 0 28 37 1 0 0 0 0 29 32 1 0 0 0 0 29 39 1 0 0 0 0 30 34 1 0 0 0 0 30 40 1 0 0 0 0 31 32 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 40 2 3 0 0 0 33 43 1 0 0 0 0 34 39 2 3 0 0 0 34 44 1 0 0 0 0 35 49 1 0 0 0 0 37 51 1 0 0 0 0 38 50 1 0 0 0 0 38 52 1 0 0 0 0 41 53 1 0 0 0 0 42 54 1 0 0 0 0 43 55 1 0 0 0 0 44 56 1 0 0 0 0 45 49 2 0 0 0 0 46 49 2 0 0 0 0 47 50 2 0 0 0 0 48 50 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012874
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	739.36
ALogP	-2.7138
MLogP	3.66
XLogP	6.637
HDA	13
HBD	6
Rotatable Bonds	29
TPSA	231.39
RO5 Violation	4