NPASS drugs

Drug Information

Drug ID:	NPD7076
Drug Name:	Ecamsule
Molecular Formula:	C28H34O8S2
Canonical SMILES:	O=C1/C(=Cc2ccc(cc2)/C=C2/C3CCC(C2=O)(C3(C)C)CS(=O)(=O)O)/C2C(C1(CC2)CS(=O)(=O)O)(C)C
Standard InCHI:	InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-14-
Standard InCHIKey:	HEAHZSUCFKFERC-AXPXABNXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7076

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	162
0.1-0.2	1289
0.2-0.3	2684
0.3-0.4	11941
0.4-0.5	12914
0.5-0.6	1724
0.6-0.7	168
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	0.7059	NPC472699
Intermediate Similarity	0.7059	NPC472700
Intermediate Similarity	0.7048	NPC285716
Intermediate Similarity	0.7048	NPC17408
Intermediate Similarity	0.7	NPC472701
Intermediate Similarity	0.7	NPC472683
Intermediate Similarity	0.7	NPC472695
Intermediate Similarity	0.7	NPC472696
Remote Similarity	0.6857	NPC103488
Remote Similarity	0.681	NPC239185
Remote Similarity	0.6757	NPC69057
Remote Similarity	0.6754	NPC188844
Remote Similarity	0.6754	NPC1682
Remote Similarity	0.6754	NPC323420
Remote Similarity	0.6754	NPC475057
Remote Similarity	0.6754	NPC153885
Remote Similarity	0.6754	NPC59677
Remote Similarity	0.6752	NPC75724
Remote Similarity	0.6752	NPC134882
Remote Similarity	0.6726	NPC58872
Remote Similarity	0.6724	NPC219573
Remote Similarity	0.6724	NPC185208
Remote Similarity	0.6696	NPC238219
Remote Similarity	0.6667	NPC472691
Remote Similarity	0.6667	NPC251579
Remote Similarity	0.6667	NPC475059
Remote Similarity	0.6667	NPC475023
Remote Similarity	0.6667	NPC474866
Remote Similarity	0.6667	NPC133135
Remote Similarity	0.6667	NPC284475
Remote Similarity	0.6667	NPC265220
Remote Similarity	0.6667	NPC133461
Remote Similarity	0.6667	NPC475939
Remote Similarity	0.6667	NPC471829
Remote Similarity	0.6667	NPC145053
Remote Similarity	0.6639	NPC476993
Remote Similarity	0.6639	NPC244933
Remote Similarity	0.6639	NPC85560
Remote Similarity	0.6639	NPC109514
Remote Similarity	0.6638	NPC260233
Remote Similarity	0.6637	NPC298115
Remote Similarity	0.6609	NPC155232
Remote Similarity	0.6606	NPC230068
Remote Similarity	0.6574	NPC190567
Remote Similarity	0.6538	NPC472698
Remote Similarity	0.6538	NPC472697
Remote Similarity	0.6525	NPC240042
Remote Similarity	0.6518	NPC160339
Remote Similarity	0.6518	NPC307
Remote Similarity	0.65	NPC472879
Remote Similarity	0.65	NPC264728
Remote Similarity	0.6491	NPC113307
Remote Similarity	0.6481	NPC300205
Remote Similarity	0.6481	NPC151405
Remote Similarity	0.6481	NPC139901
Remote Similarity	0.6471	NPC49994
Remote Similarity	0.6471	NPC120393
Remote Similarity	0.6452	NPC112903
Remote Similarity	0.6435	NPC110420
Remote Similarity	0.6435	NPC303967
Remote Similarity	0.6435	NPC67585
Remote Similarity	0.6435	NPC173413
Remote Similarity	0.6434	NPC9274
Remote Similarity	0.6429	NPC252067
Remote Similarity	0.6422	NPC157055
Remote Similarity	0.6422	NPC164086
Remote Similarity	0.6404	NPC157778
Remote Similarity	0.64	NPC470252
Remote Similarity	0.6393	NPC247976
Remote Similarity	0.6389	NPC36342
Remote Similarity	0.6389	NPC2785
Remote Similarity	0.6389	NPC285470
Remote Similarity	0.6387	NPC469890
Remote Similarity	0.6387	NPC469891
Remote Similarity	0.6387	NPC469892
Remote Similarity	0.6378	NPC218855
Remote Similarity	0.6371	NPC185763
Remote Similarity	0.6371	NPC83409
Remote Similarity	0.6371	NPC100767
Remote Similarity	0.6371	NPC37914
Remote Similarity	0.635	NPC470648
Remote Similarity	0.6341	NPC329282
Remote Similarity	0.6333	NPC145052
Remote Similarity	0.633	NPC272260
Remote Similarity	0.6328	NPC471481
Remote Similarity	0.632	NPC249811
Remote Similarity	0.6316	NPC43945
Remote Similarity	0.6304	NPC472678
Remote Similarity	0.6303	NPC469893
Remote Similarity	0.6299	NPC265513
Remote Similarity	0.6296	NPC9796
Remote Similarity	0.6296	NPC245966
Remote Similarity	0.6293	NPC277277
Remote Similarity	0.6286	NPC74458
Remote Similarity	0.6283	NPC123476
Remote Similarity	0.6281	NPC54647
Remote Similarity	0.6279	NPC234637
Remote Similarity	0.6279	NPC130591
Remote Similarity	0.6273	NPC477703
Remote Similarity	0.6271	NPC289883
Remote Similarity	0.6269	NPC21216
Remote Similarity	0.625	NPC197581
Remote Similarity	0.625	NPC273758
Remote Similarity	0.6239	NPC125226
Remote Similarity	0.6239	NPC137847
Remote Similarity	0.6239	NPC76455
Remote Similarity	0.623	NPC225079
Remote Similarity	0.6226	NPC285679
Remote Similarity	0.6222	NPC18785
Remote Similarity	0.6216	NPC273033
Remote Similarity	0.6216	NPC12936
Remote Similarity	0.6212	NPC254088
Remote Similarity	0.6202	NPC470253
Remote Similarity	0.6202	NPC93287
Remote Similarity	0.619	NPC95289
Remote Similarity	0.616	NPC471186
Remote Similarity	0.6154	NPC86670
Remote Similarity	0.6154	NPC471721
Remote Similarity	0.6154	NPC294458
Remote Similarity	0.6154	NPC274455
Remote Similarity	0.6154	NPC19256
Remote Similarity	0.6154	NPC84288
Remote Similarity	0.6154	NPC70940
Remote Similarity	0.6148	NPC7435
Remote Similarity	0.6147	NPC179726
Remote Similarity	0.6147	NPC329318
Remote Similarity	0.6147	NPC298023
Remote Similarity	0.6131	NPC477362
Remote Similarity	0.6126	NPC95868
Remote Similarity	0.6126	NPC71664
Remote Similarity	0.6124	NPC280789
Remote Similarity	0.6124	NPC292834
Remote Similarity	0.6121	NPC267262
Remote Similarity	0.6121	NPC153308
Remote Similarity	0.6121	NPC477693
Remote Similarity	0.6121	NPC477704
Remote Similarity	0.6119	NPC202015
Remote Similarity	0.6119	NPC472708
Remote Similarity	0.6116	NPC226041
Remote Similarity	0.6115	NPC48992
Remote Similarity	0.6107	NPC274839
Remote Similarity	0.6107	NPC93181
Remote Similarity	0.6107	NPC215419
Remote Similarity	0.6106	NPC215008
Remote Similarity	0.6098	NPC128248
Remote Similarity	0.6098	NPC136810
Remote Similarity	0.6098	NPC133809
Remote Similarity	0.6095	NPC98880
Remote Similarity	0.609	NPC61651
Remote Similarity	0.6077	NPC287055
Remote Similarity	0.6077	NPC143768
Remote Similarity	0.6077	NPC242957
Remote Similarity	0.6077	NPC206414
Remote Similarity	0.6077	NPC306977
Remote Similarity	0.6071	NPC100039
Remote Similarity	0.6071	NPC73978
Remote Similarity	0.6066	NPC317280
Remote Similarity	0.6066	NPC329387
Remote Similarity	0.6063	NPC470007
Remote Similarity	0.6061	NPC260886
Remote Similarity	0.6043	NPC470649
Remote Similarity	0.6043	NPC477363
Remote Similarity	0.6043	NPC478107
Remote Similarity	0.6043	NPC477366
Remote Similarity	0.6042	NPC4242
Remote Similarity	0.6042	NPC471911
Remote Similarity	0.6031	NPC326664
Remote Similarity	0.6017	NPC26224
Remote Similarity	0.6016	NPC221825
Remote Similarity	0.6015	NPC469843
Remote Similarity	0.6014	NPC472704
Remote Similarity	0.6014	NPC8990
Remote Similarity	0.6	NPC477365
Remote Similarity	0.6	NPC477357
Remote Similarity	0.6	NPC329556
Remote Similarity	0.6	NPC311343
Remote Similarity	0.5986	NPC272946
Remote Similarity	0.5985	NPC217111
Remote Similarity	0.5985	NPC476357
Remote Similarity	0.5984	NPC278228
Remote Similarity	0.5984	NPC477767
Remote Similarity	0.5971	NPC477369
Remote Similarity	0.597	NPC323440
Remote Similarity	0.597	NPC94425
Remote Similarity	0.597	NPC222968
Remote Similarity	0.597	NPC80605
Remote Similarity	0.597	NPC268930
Remote Similarity	0.5966	NPC86987
Remote Similarity	0.5965	NPC44830
Remote Similarity	0.5965	NPC39600
Remote Similarity	0.5957	NPC477370
Remote Similarity	0.5956	NPC472680
Remote Similarity	0.5956	NPC472679
Remote Similarity	0.5954	NPC477475
Remote Similarity	0.5954	NPC477476
Remote Similarity	0.595	NPC472880
Remote Similarity	0.5948	NPC164526
Remote Similarity	0.5948	NPC243166
Remote Similarity	0.5946	NPC473440
Remote Similarity	0.5942	NPC472703

Drug Structure

NPD7076 OpenBabel08211711362D 40 44 0 0 1 0 0 0 0 0999 V2000 1.5041 -3.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -4.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 4.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -4.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 4.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -2.6493 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7427 3.3644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7705 -3.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 4.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -3.9584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1600 3.7008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7650 -3.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 2.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -6.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -5.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -4.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 5.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 6.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 5.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -5.4422 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 5.3881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 -7.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 6.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 27 1 0 0 0 0 15 37 1 0 0 0 0 16 28 1 0 0 0 0 16 38 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 31 37 1 0 0 0 0 31 39 1 0 0 0 0 32 37 2 0 0 0 0 33 37 2 0 0 0 0 34 38 1 0 0 0 0 34 40 1 0 0 0 0 35 38 2 0 0 0 0 36 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09534
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135830
CAS Number	92761-26-7

Drug Properties

Molecular Weight	562.17
ALogP	0.42
MLogP	3.44
XLogP	4.722
HDA	8
HBD	2
Rotatable Bonds	12
TPSA	159.64
RO5 Violation	0