NPASS drugs

Drug Information

Drug ID:	NPD7942
Drug Name:
Molecular Formula:	C35H39Cl2NO6S
Canonical SMILES:	COc1cc(cc(c1OC)OC)C(=O)N1CCOC[C@]1(CCC1CCC2(CC1)S(=O)Cc1c2cccc1)c1ccc(c(c1)Cl)Cl
Standard InCHI:	InChI=1S/C35H39Cl2NO6S/c1-41-30-18-25(19-31(42-2)32(30)43-3)33(39)38-16-17-44-22-34(38,26-8-9-28(36)29(37)20-26)13-10-23-11-14-35(15-12-23)27-7-5-4-6-24(27)21-45(35)40/h4-9,18-20,23H,10-17,21-22H2,1-3H3/t23?,34-,35?,45?/m1/s1
Standard InCHIKey:	ZNZYXGOBVCQIIG-WANOBJFPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7942

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	376
0.1-0.2	1707
0.2-0.3	5548
0.3-0.4	8092
0.4-0.5	5553
0.5-0.6	8975
0.6-0.7	636
0.7-0.8	3
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	0.7261	NPC38964
Intermediate Similarity	0.7198	NPC82056
Intermediate Similarity	0.7156	NPC208890
Remote Similarity	0.696	NPC2173
Remote Similarity	0.696	NPC119818
Remote Similarity	0.696	NPC202771
Remote Similarity	0.696	NPC328700
Remote Similarity	0.6937	NPC475597
Remote Similarity	0.6937	NPC473716
Remote Similarity	0.693	NPC329992
Remote Similarity	0.692	NPC470646
Remote Similarity	0.686	NPC315914
Remote Similarity	0.6858	NPC46744
Remote Similarity	0.6858	NPC124302
Remote Similarity	0.6858	NPC14622
Remote Similarity	0.6858	NPC70290
Remote Similarity	0.6858	NPC73020
Remote Similarity	0.6858	NPC215098
Remote Similarity	0.6812	NPC119669
Remote Similarity	0.6804	NPC99723
Remote Similarity	0.6798	NPC226652
Remote Similarity	0.6798	NPC120671
Remote Similarity	0.6798	NPC72788
Remote Similarity	0.6798	NPC314100
Remote Similarity	0.6789	NPC222524
Remote Similarity	0.6776	NPC474858
Remote Similarity	0.6773	NPC473562
Remote Similarity	0.6732	NPC131258
Remote Similarity	0.6728	NPC317145
Remote Similarity	0.6728	NPC276890
Remote Similarity	0.6728	NPC10908
Remote Similarity	0.6728	NPC317439
Remote Similarity	0.6728	NPC198498
Remote Similarity	0.6728	NPC227060
Remote Similarity	0.6728	NPC76682
Remote Similarity	0.6728	NPC115284
Remote Similarity	0.6728	NPC63646
Remote Similarity	0.6726	NPC169387
Remote Similarity	0.6726	NPC477259
Remote Similarity	0.6725	NPC475654
Remote Similarity	0.6718	NPC473786
Remote Similarity	0.6712	NPC116007
Remote Similarity	0.6711	NPC83019
Remote Similarity	0.6697	NPC129518
Remote Similarity	0.6697	NPC12424
Remote Similarity	0.6697	NPC41376
Remote Similarity	0.6697	NPC251580
Remote Similarity	0.6682	NPC329816
Remote Similarity	0.6681	NPC5374
Remote Similarity	0.6667	NPC299990
Remote Similarity	0.6667	NPC73492
Remote Similarity	0.6667	NPC204580
Remote Similarity	0.6652	NPC220961
Remote Similarity	0.6652	NPC264938
Remote Similarity	0.6652	NPC471031
Remote Similarity	0.6652	NPC469689
Remote Similarity	0.6638	NPC207971
Remote Similarity	0.6638	NPC46990
Remote Similarity	0.6638	NPC71124
Remote Similarity	0.6636	NPC473748
Remote Similarity	0.6636	NPC153631
Remote Similarity	0.6636	NPC293093
Remote Similarity	0.6636	NPC35680
Remote Similarity	0.6628	NPC133864
Remote Similarity	0.6623	NPC477258
Remote Similarity	0.6622	NPC237579
Remote Similarity	0.6613	NPC316292
Remote Similarity	0.6609	NPC268077
Remote Similarity	0.6594	NPC281629
Remote Similarity	0.6589	NPC26353
Remote Similarity	0.6589	NPC135006
Remote Similarity	0.6577	NPC243454
Remote Similarity	0.6577	NPC475479
Remote Similarity	0.6577	NPC27887
Remote Similarity	0.6575	NPC303581
Remote Similarity	0.6575	NPC67978
Remote Similarity	0.6564	NPC63152
Remote Similarity	0.6562	NPC302275
Remote Similarity	0.6562	NPC83511
Remote Similarity	0.656	NPC86469
Remote Similarity	0.655	NPC319774
Remote Similarity	0.6549	NPC141440
Remote Similarity	0.6548	NPC304837
Remote Similarity	0.6548	NPC476258
Remote Similarity	0.6547	NPC286119
Remote Similarity	0.6547	NPC239584
Remote Similarity	0.6547	NPC195538
Remote Similarity	0.6537	NPC267414
Remote Similarity	0.6537	NPC314743
Remote Similarity	0.6522	NPC24228
Remote Similarity	0.652	NPC281581
Remote Similarity	0.6518	NPC90998
Remote Similarity	0.6518	NPC54654
Remote Similarity	0.6518	NPC182052
Remote Similarity	0.6518	NPC328155
Remote Similarity	0.6518	NPC217748
Remote Similarity	0.6518	NPC311973
Remote Similarity	0.6518	NPC15414
Remote Similarity	0.6518	NPC290005
Remote Similarity	0.6518	NPC104196
Remote Similarity	0.6518	NPC30779
Remote Similarity	0.6518	NPC42663
Remote Similarity	0.6518	NPC222661
Remote Similarity	0.6518	NPC239824
Remote Similarity	0.6518	NPC185639
Remote Similarity	0.6518	NPC229373
Remote Similarity	0.6518	NPC7715
Remote Similarity	0.6518	NPC223690
Remote Similarity	0.6518	NPC49075
Remote Similarity	0.6518	NPC181796
Remote Similarity	0.6518	NPC8836
Remote Similarity	0.6518	NPC279228
Remote Similarity	0.6518	NPC285931
Remote Similarity	0.6518	NPC476202
Remote Similarity	0.6518	NPC251735
Remote Similarity	0.6518	NPC290582
Remote Similarity	0.6518	NPC258657
Remote Similarity	0.6518	NPC271013
Remote Similarity	0.6516	NPC308267
Remote Similarity	0.6514	NPC150879
Remote Similarity	0.6511	NPC476500
Remote Similarity	0.6504	NPC474009
Remote Similarity	0.65	NPC227683
Remote Similarity	0.6489	NPC167116
Remote Similarity	0.6489	NPC254441
Remote Similarity	0.6489	NPC274716
Remote Similarity	0.6465	NPC329640
Remote Similarity	0.6463	NPC24260
Remote Similarity	0.6463	NPC94499
Remote Similarity	0.6463	NPC254957
Remote Similarity	0.646	NPC18306
Remote Similarity	0.646	NPC249996
Remote Similarity	0.646	NPC214629
Remote Similarity	0.646	NPC302245
Remote Similarity	0.646	NPC16357
Remote Similarity	0.646	NPC95426
Remote Similarity	0.6453	NPC286135
Remote Similarity	0.645	NPC66909
Remote Similarity	0.6449	NPC25084
Remote Similarity	0.6449	NPC247639
Remote Similarity	0.6447	NPC206900
Remote Similarity	0.6442	NPC110337
Remote Similarity	0.644	NPC476429
Remote Similarity	0.6432	NPC139783
Remote Similarity	0.6432	NPC162694
Remote Similarity	0.6432	NPC116465
Remote Similarity	0.6432	NPC47077
Remote Similarity	0.6432	NPC14507
Remote Similarity	0.6432	NPC65312
Remote Similarity	0.6432	NPC212237
Remote Similarity	0.6431	NPC113455
Remote Similarity	0.6425	NPC19520
Remote Similarity	0.6425	NPC149090
Remote Similarity	0.6422	NPC231198
Remote Similarity	0.642	NPC120239
Remote Similarity	0.6419	NPC226708
Remote Similarity	0.6417	NPC477665
Remote Similarity	0.6416	NPC475566
Remote Similarity	0.6414	NPC308943
Remote Similarity	0.6404	NPC22115
Remote Similarity	0.6404	NPC275680
Remote Similarity	0.6402	NPC244112
Remote Similarity	0.6402	NPC169742
Remote Similarity	0.64	NPC115906
Remote Similarity	0.6391	NPC478093
Remote Similarity	0.6389	NPC476220
Remote Similarity	0.6389	NPC160113
Remote Similarity	0.6384	NPC121400
Remote Similarity	0.6383	NPC473660
Remote Similarity	0.6379	NPC234318
Remote Similarity	0.6376	NPC82457
Remote Similarity	0.6376	NPC233650
Remote Similarity	0.6376	NPC175890
Remote Similarity	0.6376	NPC48490
Remote Similarity	0.6376	NPC274661
Remote Similarity	0.6376	NPC82763
Remote Similarity	0.6376	NPC11296
Remote Similarity	0.6371	NPC80472
Remote Similarity	0.6364	NPC30182
Remote Similarity	0.6364	NPC284842
Remote Similarity	0.6364	NPC478091
Remote Similarity	0.6364	NPC478092
Remote Similarity	0.6364	NPC473589
Remote Similarity	0.6364	NPC55470
Remote Similarity	0.636	NPC124626
Remote Similarity	0.636	NPC214116
Remote Similarity	0.6355	NPC470708
Remote Similarity	0.6352	NPC293624
Remote Similarity	0.6349	NPC185031
Remote Similarity	0.6348	NPC318805
Remote Similarity	0.6348	NPC41122
Remote Similarity	0.6348	NPC60295
Remote Similarity	0.6348	NPC191132
Remote Similarity	0.6347	NPC134858
Remote Similarity	0.6347	NPC169743
Remote Similarity	0.634	NPC201055
Remote Similarity	0.634	NPC254045
Remote Similarity	0.634	NPC64576
Remote Similarity	0.634	NPC151470
Remote Similarity	0.6336	NPC33256

Drug Structure

NPD7942 OpenBabel08211712032D 45 50 0 0 1 0 0 0 0 0999 V2000 7.9956 4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 7.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9956 5.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 1.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 3.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 3.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 0.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 5.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 6.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 4.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 5.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 2.2659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5077 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7576 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 4.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 6.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 5.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 4.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 4.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1476 0.9318 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3777 1.9842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 0.8356 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 4.9831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 3.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 4.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 7.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 6.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 5.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 24 2 0 0 0 0 7 27 2 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 14 35 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 44 1 0 0 0 0 18 25 2 0 0 0 0 18 30 1 0 0 0 0 19 25 1 0 0 0 0 19 31 2 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 34 1 0 0 0 0 22 44 1 0 0 0 0 24 27 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 29 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 32 2 0 0 0 0 30 41 1 0 0 0 0 31 32 1 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 33 38 1 0 0 0 0 33 39 2 0 0 0 0 34 13 1 6 0 0 0 34 38 1 0 0 0 0 35 45 1 0 0 0 0 40 45 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000759
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603711
ChEBI
CAS Number

Drug Properties

Molecular Weight	671.19
ALogP	0.7272
MLogP	4.21
XLogP	6.076
HDA	4
HBD	0
Rotatable Bonds	14
TPSA	93.51
RO5 Violation	1