NPASS drugs

Drug Information

Drug ID:	NPD5523
Drug Name:	Eprosartan Mesylate
Molecular Formula:	C23H24N2O4S.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C(/C(=O)O)Cc1cccs1
Standard InCHI:	InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;
Standard InCHIKey:	DJSLTDBPKHORNY-XMMWENQYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5523

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	309
0.1-0.2	2689
0.2-0.3	10083
0.3-0.4	12949
0.4-0.5	2852
0.5-0.6	1872
0.6-0.7	134
0.7-0.8	2
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	0.7209	NPC54537
Intermediate Similarity	0.7026	NPC116622
Remote Similarity	0.6991	NPC474916
Remote Similarity	0.6941	NPC57398
Remote Similarity	0.6895	NPC41982
Remote Similarity	0.6844	NPC242923
Remote Similarity	0.6833	NPC143325
Remote Similarity	0.6798	NPC62995
Remote Similarity	0.679	NPC477420
Remote Similarity	0.679	NPC477418
Remote Similarity	0.6787	NPC150447
Remote Similarity	0.6736	NPC39092
Remote Similarity	0.6711	NPC282247
Remote Similarity	0.6653	NPC74619
Remote Similarity	0.6653	NPC323244
Remote Similarity	0.665	NPC41717
Remote Similarity	0.6598	NPC171393
Remote Similarity	0.6598	NPC295452
Remote Similarity	0.658	NPC147983
Remote Similarity	0.658	NPC177996
Remote Similarity	0.6567	NPC308906
Remote Similarity	0.6548	NPC63109
Remote Similarity	0.6542	NPC328924
Remote Similarity	0.6533	NPC75498
Remote Similarity	0.6481	NPC476341
Remote Similarity	0.6478	NPC54981
Remote Similarity	0.6444	NPC469308
Remote Similarity	0.6435	NPC285923
Remote Similarity	0.6387	NPC229893
Remote Similarity	0.636	NPC472259
Remote Similarity	0.6359	NPC207851
Remote Similarity	0.6349	NPC156003
Remote Similarity	0.6348	NPC116555
Remote Similarity	0.6348	NPC71238
Remote Similarity	0.6347	NPC133782
Remote Similarity	0.6347	NPC144474
Remote Similarity	0.6347	NPC527
Remote Similarity	0.6347	NPC278434
Remote Similarity	0.634	NPC267811
Remote Similarity	0.6339	NPC272483
Remote Similarity	0.6338	NPC317054
Remote Similarity	0.6338	NPC469938
Remote Similarity	0.6336	NPC82370
Remote Similarity	0.6318	NPC472289
Remote Similarity	0.6313	NPC243058
Remote Similarity	0.631	NPC478030
Remote Similarity	0.6309	NPC471603
Remote Similarity	0.6305	NPC282531
Remote Similarity	0.629	NPC83111
Remote Similarity	0.6288	NPC473376
Remote Similarity	0.6284	NPC203635
Remote Similarity	0.6277	NPC266249
Remote Similarity	0.6271	NPC12100
Remote Similarity	0.6256	NPC282103
Remote Similarity	0.6256	NPC101676
Remote Similarity	0.6255	NPC69843
Remote Similarity	0.625	NPC280638
Remote Similarity	0.625	NPC93390
Remote Similarity	0.625	NPC256268
Remote Similarity	0.6245	NPC138562
Remote Similarity	0.6239	NPC118940
Remote Similarity	0.6234	NPC243850
Remote Similarity	0.6227	NPC90415
Remote Similarity	0.6226	NPC77101
Remote Similarity	0.6223	NPC123839
Remote Similarity	0.6218	NPC250178
Remote Similarity	0.6217	NPC257511
Remote Similarity	0.6211	NPC81535
Remote Similarity	0.6204	NPC219848
Remote Similarity	0.6203	NPC472285
Remote Similarity	0.6203	NPC238945
Remote Similarity	0.6195	NPC473814
Remote Similarity	0.6195	NPC78767
Remote Similarity	0.6195	NPC141454
Remote Similarity	0.6182	NPC49051
Remote Similarity	0.6182	NPC295158
Remote Similarity	0.6178	NPC202812
Remote Similarity	0.6175	NPC477805
Remote Similarity	0.6175	NPC477796
Remote Similarity	0.6175	NPC477795
Remote Similarity	0.6175	NPC477806
Remote Similarity	0.617	NPC6865
Remote Similarity	0.617	NPC153980
Remote Similarity	0.6167	NPC212213
Remote Similarity	0.6165	NPC469975
Remote Similarity	0.6145	NPC314056
Remote Similarity	0.614	NPC477633
Remote Similarity	0.6136	NPC46895
Remote Similarity	0.6134	NPC27041
Remote Similarity	0.6128	NPC72956
Remote Similarity	0.6121	NPC91895
Remote Similarity	0.6116	NPC138370
Remote Similarity	0.6113	NPC220852
Remote Similarity	0.6111	NPC61038
Remote Similarity	0.6107	NPC107160
Remote Similarity	0.6107	NPC187145
Remote Similarity	0.6093	NPC273532
Remote Similarity	0.6092	NPC36405
Remote Similarity	0.6091	NPC161143
Remote Similarity	0.6087	NPC471944
Remote Similarity	0.6083	NPC48317
Remote Similarity	0.6081	NPC62749
Remote Similarity	0.6076	NPC54744
Remote Similarity	0.6075	NPC478013
Remote Similarity	0.6061	NPC211813
Remote Similarity	0.6055	NPC64436
Remote Similarity	0.6049	NPC302159
Remote Similarity	0.6049	NPC130570
Remote Similarity	0.604	NPC285343
Remote Similarity	0.6035	NPC106235
Remote Similarity	0.6035	NPC239660
Remote Similarity	0.6034	NPC165599
Remote Similarity	0.6034	NPC53144
Remote Similarity	0.6034	NPC471194
Remote Similarity	0.6034	NPC471193
Remote Similarity	0.6033	NPC17305
Remote Similarity	0.6032	NPC160666
Remote Similarity	0.6027	NPC321708
Remote Similarity	0.6026	NPC248782
Remote Similarity	0.6026	NPC239954
Remote Similarity	0.6026	NPC131887
Remote Similarity	0.6025	NPC471192
Remote Similarity	0.6024	NPC475635
Remote Similarity	0.6018	NPC165538
Remote Similarity	0.6017	NPC98864
Remote Similarity	0.601	NPC472260
Remote Similarity	0.6008	NPC207686
Remote Similarity	0.6008	NPC207866
Remote Similarity	0.6008	NPC267078
Remote Similarity	0.6008	NPC935
Remote Similarity	0.6	NPC122427
Remote Similarity	0.6	NPC73994
Remote Similarity	0.6	NPC24864
Remote Similarity	0.6	NPC271792
Remote Similarity	0.6	NPC123395
Remote Similarity	0.6	NPC61011
Remote Similarity	0.5992	NPC54066
Remote Similarity	0.5992	NPC14686
Remote Similarity	0.5992	NPC276657
Remote Similarity	0.5991	NPC198673
Remote Similarity	0.5991	NPC143977
Remote Similarity	0.5991	NPC473821
Remote Similarity	0.5991	NPC322644
Remote Similarity	0.5985	NPC478011
Remote Similarity	0.5985	NPC478012
Remote Similarity	0.5984	NPC474357
Remote Similarity	0.5984	NPC63279
Remote Similarity	0.5983	NPC477979
Remote Similarity	0.5983	NPC90229
Remote Similarity	0.5983	NPC227582
Remote Similarity	0.5983	NPC74153
Remote Similarity	0.5983	NPC175602
Remote Similarity	0.5983	NPC238457
Remote Similarity	0.5982	NPC238242
Remote Similarity	0.5976	NPC28945
Remote Similarity	0.5976	NPC476491
Remote Similarity	0.5975	NPC14877
Remote Similarity	0.5975	NPC475350
Remote Similarity	0.5975	NPC145178
Remote Similarity	0.5974	NPC121327
Remote Similarity	0.5972	NPC164664
Remote Similarity	0.597	NPC114310
Remote Similarity	0.5968	NPC470323
Remote Similarity	0.5967	NPC473317
Remote Similarity	0.5966	NPC110182
Remote Similarity	0.5966	NPC251036
Remote Similarity	0.5966	NPC295548
Remote Similarity	0.5966	NPC200836
Remote Similarity	0.5965	NPC135950
Remote Similarity	0.5963	NPC477634
Remote Similarity	0.5963	NPC469529
Remote Similarity	0.5963	NPC314176
Remote Similarity	0.596	NPC182222
Remote Similarity	0.596	NPC297642
Remote Similarity	0.5957	NPC168911
Remote Similarity	0.5957	NPC471155
Remote Similarity	0.5957	NPC102008
Remote Similarity	0.5957	NPC67288
Remote Similarity	0.5957	NPC244741
Remote Similarity	0.5956	NPC209917
Remote Similarity	0.5956	NPC75544
Remote Similarity	0.5956	NPC255909
Remote Similarity	0.5955	NPC213468
Remote Similarity	0.595	NPC269270
Remote Similarity	0.5946	NPC471536
Remote Similarity	0.5946	NPC48938
Remote Similarity	0.5945	NPC476686
Remote Similarity	0.5945	NPC105758
Remote Similarity	0.5945	NPC476688
Remote Similarity	0.5944	NPC89987
Remote Similarity	0.5943	NPC478141
Remote Similarity	0.5941	NPC471741
Remote Similarity	0.5941	NPC317752
Remote Similarity	0.594	NPC314648
Remote Similarity	0.5939	NPC300139
Remote Similarity	0.5939	NPC233431
Remote Similarity	0.5938	NPC235684
Remote Similarity	0.5938	NPC178858
Remote Similarity	0.5936	NPC267885
Remote Similarity	0.5936	NPC476419

Drug Structure

NPD5523 OpenBabel08211708292D 38 39 0 0 0 0 0 0 0 0999 V2000 0.7079 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2176 -4.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -5.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -5.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -6.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -6.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9085 -5.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -4.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -4.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -3.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -5.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -7.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 -3.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 -4.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 -2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -8.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -3.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -8.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -8.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 -6.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -6.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -5.7868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7176 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7176 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7176 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7176 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7176 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -9.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -7.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2176 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 20 2 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 30 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 26 36 1 0 0 0 0 29 37 1 0 0 0 0 31 35 1 0 0 0 0 32 35 1 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 34 35 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	424.15
ALogP	-0.0835
MLogP	3.22
XLogP	5.509
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	120.66
RO5 Violation	1