NPASS drugs

Drug Information

Drug ID:	NPD7834
Drug Name:	Remikiren
Molecular Formula:	C33H50N4O6S
Canonical SMILES:	O[C@@H]([C@H](C1CC1)O)[C@@H](N=C([C@H](Cc1cnc[nH]1)N=C([C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)O)O)CC1CCCCC1
Standard InCHI:	InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
Standard InCHIKey:	UXIGZRQVLGFTOU-VQXQMPIVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD7834

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	271
0.1-0.2	1788
0.2-0.3	13435
0.3-0.4	11198
0.4-0.5	2427
0.5-0.6	1484
0.6-0.7	282
0.7-0.8	5
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	0.7773	NPC238945
Intermediate Similarity	0.7219	NPC282531
Intermediate Similarity	0.7136	NPC313504
Intermediate Similarity	0.7051	NPC54981
Intermediate Similarity	0.7004	NPC69843
Remote Similarity	0.6991	NPC323244
Remote Similarity	0.6943	NPC328924
Remote Similarity	0.6912	NPC71238
Remote Similarity	0.6912	NPC163055
Remote Similarity	0.6895	NPC320968
Remote Similarity	0.6864	NPC110602
Remote Similarity	0.6864	NPC31385
Remote Similarity	0.6864	NPC75726
Remote Similarity	0.6816	NPC314603
Remote Similarity	0.6798	NPC248454
Remote Similarity	0.6791	NPC54537
Remote Similarity	0.6791	NPC469308
Remote Similarity	0.6789	NPC323927
Remote Similarity	0.6784	NPC160105
Remote Similarity	0.6711	NPC64216
Remote Similarity	0.6709	NPC39092
Remote Similarity	0.6636	NPC475506
Remote Similarity	0.6622	NPC113369
Remote Similarity	0.6617	NPC49954
Remote Similarity	0.6617	NPC474561
Remote Similarity	0.6615	NPC469975
Remote Similarity	0.6614	NPC478013
Remote Similarity	0.6607	NPC282247
Remote Similarity	0.6607	NPC54744
Remote Similarity	0.6606	NPC155143
Remote Similarity	0.6606	NPC476874
Remote Similarity	0.6606	NPC314957
Remote Similarity	0.6603	NPC188387
Remote Similarity	0.6603	NPC163421
Remote Similarity	0.6602	NPC477633
Remote Similarity	0.66	NPC40779
Remote Similarity	0.6581	NPC89987
Remote Similarity	0.6574	NPC473640
Remote Similarity	0.6553	NPC477119
Remote Similarity	0.6553	NPC63279
Remote Similarity	0.6545	NPC473376
Remote Similarity	0.6544	NPC100321
Remote Similarity	0.6538	NPC233936
Remote Similarity	0.6535	NPC54988
Remote Similarity	0.6525	NPC297642
Remote Similarity	0.6517	NPC311276
Remote Similarity	0.6514	NPC470497
Remote Similarity	0.6502	NPC63751
Remote Similarity	0.6502	NPC201700
Remote Similarity	0.6495	NPC473342
Remote Similarity	0.6495	NPC477167
Remote Similarity	0.6494	NPC314056
Remote Similarity	0.6494	NPC263117
Remote Similarity	0.6494	NPC125181
Remote Similarity	0.6494	NPC242872
Remote Similarity	0.6492	NPC150447
Remote Similarity	0.6484	NPC477634
Remote Similarity	0.6482	NPC469762
Remote Similarity	0.6479	NPC95783
Remote Similarity	0.6478	NPC473317
Remote Similarity	0.6468	NPC282231
Remote Similarity	0.6455	NPC193761
Remote Similarity	0.6447	NPC79386
Remote Similarity	0.6432	NPC213629
Remote Similarity	0.6432	NPC171393
Remote Similarity	0.6432	NPC295452
Remote Similarity	0.6432	NPC469785
Remote Similarity	0.6429	NPC107077
Remote Similarity	0.6429	NPC223791
Remote Similarity	0.6429	NPC162860
Remote Similarity	0.6425	NPC315715
Remote Similarity	0.642	NPC477418
Remote Similarity	0.642	NPC477420
Remote Similarity	0.6418	NPC279918
Remote Similarity	0.6416	NPC471603
Remote Similarity	0.6415	NPC474707
Remote Similarity	0.6411	NPC300688
Remote Similarity	0.6398	NPC160666
Remote Similarity	0.6395	NPC125597
Remote Similarity	0.6394	NPC59269
Remote Similarity	0.6394	NPC151939
Remote Similarity	0.6389	NPC474177
Remote Similarity	0.6385	NPC317030
Remote Similarity	0.6382	NPC212376
Remote Similarity	0.6382	NPC211572
Remote Similarity	0.6382	NPC80597
Remote Similarity	0.6382	NPC70922
Remote Similarity	0.6382	NPC75540
Remote Similarity	0.6376	NPC477114
Remote Similarity	0.6372	NPC242923
Remote Similarity	0.6371	NPC165743
Remote Similarity	0.6368	NPC15102
Remote Similarity	0.6368	NPC477118
Remote Similarity	0.6359	NPC89562
Remote Similarity	0.6356	NPC478158
Remote Similarity	0.6355	NPC476446
Remote Similarity	0.6355	NPC65215
Remote Similarity	0.6355	NPC469813
Remote Similarity	0.6355	NPC173028
Remote Similarity	0.6355	NPC194640
Remote Similarity	0.6355	NPC78375
Remote Similarity	0.6348	NPC281049
Remote Similarity	0.6347	NPC470499
Remote Similarity	0.6347	NPC265576
Remote Similarity	0.6344	NPC75634
Remote Similarity	0.634	NPC476492
Remote Similarity	0.6339	NPC54420
Remote Similarity	0.6339	NPC180462
Remote Similarity	0.6338	NPC94752
Remote Similarity	0.6338	NPC477120
Remote Similarity	0.6335	NPC41982
Remote Similarity	0.6332	NPC469763
Remote Similarity	0.6332	NPC251936
Remote Similarity	0.6332	NPC73952
Remote Similarity	0.6332	NPC469765
Remote Similarity	0.6332	NPC25008
Remote Similarity	0.6332	NPC259644
Remote Similarity	0.6332	NPC469786
Remote Similarity	0.6332	NPC469760
Remote Similarity	0.6329	NPC475859
Remote Similarity	0.6329	NPC314557
Remote Similarity	0.6329	NPC475969
Remote Similarity	0.6329	NPC474877
Remote Similarity	0.632	NPC250178
Remote Similarity	0.6318	NPC478011
Remote Similarity	0.6318	NPC321939
Remote Similarity	0.6318	NPC293917
Remote Similarity	0.6318	NPC478012
Remote Similarity	0.6308	NPC204565
Remote Similarity	0.6305	NPC470203
Remote Similarity	0.6302	NPC8590
Remote Similarity	0.6301	NPC229332
Remote Similarity	0.6293	NPC314176
Remote Similarity	0.6292	NPC478028
Remote Similarity	0.6287	NPC477175
Remote Similarity	0.6287	NPC470730
Remote Similarity	0.6287	NPC477176
Remote Similarity	0.6287	NPC470729
Remote Similarity	0.6287	NPC300238
Remote Similarity	0.6287	NPC230869
Remote Similarity	0.6286	NPC141377
Remote Similarity	0.6284	NPC133366
Remote Similarity	0.6282	NPC130570
Remote Similarity	0.6274	NPC48938
Remote Similarity	0.6273	NPC171317
Remote Similarity	0.627	NPC477796
Remote Similarity	0.627	NPC477805
Remote Similarity	0.627	NPC477806
Remote Similarity	0.627	NPC477795
Remote Similarity	0.6267	NPC304187
Remote Similarity	0.6267	NPC477166
Remote Similarity	0.6261	NPC477177
Remote Similarity	0.6261	NPC471192
Remote Similarity	0.6256	NPC470204
Remote Similarity	0.6256	NPC5145
Remote Similarity	0.625	NPC308906
Remote Similarity	0.6245	NPC156003
Remote Similarity	0.624	NPC478029
Remote Similarity	0.6239	NPC127677
Remote Similarity	0.6238	NPC68354
Remote Similarity	0.6233	NPC313514
Remote Similarity	0.6227	NPC272483
Remote Similarity	0.6222	NPC475288
Remote Similarity	0.622	NPC189812
Remote Similarity	0.622	NPC472586
Remote Similarity	0.622	NPC317054
Remote Similarity	0.622	NPC329688
Remote Similarity	0.6217	NPC478157
Remote Similarity	0.621	NPC294693
Remote Similarity	0.621	NPC106235
Remote Similarity	0.621	NPC239660
Remote Similarity	0.6204	NPC316756
Remote Similarity	0.6202	NPC470498
Remote Similarity	0.6201	NPC6865
Remote Similarity	0.6201	NPC153980
Remote Similarity	0.62	NPC216713
Remote Similarity	0.62	NPC314882
Remote Similarity	0.6197	NPC139291
Remote Similarity	0.6197	NPC469358
Remote Similarity	0.6197	NPC472108
Remote Similarity	0.6197	NPC471506
Remote Similarity	0.6195	NPC473362
Remote Similarity	0.6195	NPC166492
Remote Similarity	0.6195	NPC46225
Remote Similarity	0.619	NPC204491
Remote Similarity	0.6186	NPC235684
Remote Similarity	0.6186	NPC315555
Remote Similarity	0.6179	NPC314491
Remote Similarity	0.6172	NPC472123
Remote Similarity	0.6157	NPC72956
Remote Similarity	0.615	NPC314394
Remote Similarity	0.6147	NPC313640
Remote Similarity	0.6147	NPC243716
Remote Similarity	0.6145	NPC477630
Remote Similarity	0.6145	NPC477635
Remote Similarity	0.6143	NPC275305
Remote Similarity	0.6143	NPC37423
Remote Similarity	0.614	NPC62510
Remote Similarity	0.6135	NPC49217
Remote Similarity	0.6134	NPC107160

Drug Structure

NPD7834 OpenBabel08211712032D 49 52 0 0 1 0 0 0 0 0999 V2000 -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 -2.0000 -1.7321 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 -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 2.5981 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 -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 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 6.1340 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.7321 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 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -4.3776 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 2.7976 -4.5468 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 1.7321 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 1.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 2 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 -5.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -3.5686 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 -1.7321 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 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 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 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 -2.8255 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 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 26 2 0 0 0 0 19 34 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 34 2 0 0 0 0 21 35 1 0 0 0 0 24 29 1 0 0 0 0 25 16 1 6 0 0 0 25 31 1 0 0 0 0 26 35 1 0 0 0 0 27 17 1 1 0 0 0 27 30 1 0 0 0 0 27 36 1 0 0 0 0 28 18 1 6 0 0 0 28 32 1 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 1 0 0 0 30 39 1 1 0 0 0 31 37 2 3 0 0 0 31 40 1 0 0 0 0 32 36 2 3 0 0 0 32 41 1 0 0 0 0 33 44 1 0 0 0 0 35 45 1 0 0 0 0 38 46 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 44 2 0 0 0 0 43 44 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001220
DrugBank	DB00212
ChEMBL	CHEMBL31601
IUPHAR/BPS
PharmaGKB	PA164774779
KEGG Drug
PubChem CID	6324659
ChEBI
CAS Number	126222-34-2

Drug Properties

Molecular Weight	630.35
ALogP	-1.0707
MLogP	3.88
XLogP	6.882
HDA	10
HBD	5
Rotatable Bonds	23
TPSA	176.84
RO5 Violation	2