NPASS drugs

Drug Information

Drug ID:	NPD5812
Drug Name:	zolasartan
Molecular Formula:	C24H20BrClN6O3
Canonical SMILES:	CCCCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1c1n[nH]nn1)C(=O)O)Cl
Standard InCHI:	InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,33,34)(H,28,29,30,31)
Standard InCHIKey:	FIKYECRHLXONOX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5812

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	562
0.1-0.2	3506
0.2-0.3	9418
0.3-0.4	8470
0.4-0.5	7315
0.5-0.6	1472
0.6-0.7	146
0.7-0.8	1
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	0.7108	NPC77101
Remote Similarity	0.689	NPC63109
Remote Similarity	0.6807	NPC74619
Remote Similarity	0.6629	NPC62995
Remote Similarity	0.6561	NPC51854
Remote Similarity	0.6526	NPC9729
Remote Similarity	0.6509	NPC187145
Remote Similarity	0.6503	NPC165964
Remote Similarity	0.6496	NPC471615
Remote Similarity	0.6477	NPC101350
Remote Similarity	0.6469	NPC91868
Remote Similarity	0.6469	NPC63971
Remote Similarity	0.6452	NPC329631
Remote Similarity	0.6441	NPC235685
Remote Similarity	0.6434	NPC48317
Remote Similarity	0.6426	NPC258048
Remote Similarity	0.6404	NPC216369
Remote Similarity	0.6357	NPC242923
Remote Similarity	0.6351	NPC171393
Remote Similarity	0.6351	NPC295452
Remote Similarity	0.6323	NPC244543
Remote Similarity	0.6321	NPC160666
Remote Similarity	0.6321	NPC260434
Remote Similarity	0.6321	NPC119006
Remote Similarity	0.6312	NPC208898
Remote Similarity	0.6286	NPC115595
Remote Similarity	0.6284	NPC280638
Remote Similarity	0.628	NPC53534
Remote Similarity	0.6268	NPC15801
Remote Similarity	0.6254	NPC67401
Remote Similarity	0.625	NPC194740
Remote Similarity	0.6241	NPC267078
Remote Similarity	0.6241	NPC200553
Remote Similarity	0.6241	NPC279189
Remote Similarity	0.6241	NPC935
Remote Similarity	0.6232	NPC35042
Remote Similarity	0.6232	NPC323969
Remote Similarity	0.6223	NPC229893
Remote Similarity	0.6222	NPC207620
Remote Similarity	0.6219	NPC474357
Remote Similarity	0.6219	NPC284888
Remote Similarity	0.6202	NPC148889
Remote Similarity	0.6192	NPC237978
Remote Similarity	0.6184	NPC196718
Remote Similarity	0.6182	NPC129897
Remote Similarity	0.6179	NPC117980
Remote Similarity	0.6175	NPC162002
Remote Similarity	0.6168	NPC50562
Remote Similarity	0.6165	NPC122436
Remote Similarity	0.6164	NPC472031
Remote Similarity	0.6164	NPC472066
Remote Similarity	0.6164	NPC472067
Remote Similarity	0.6159	NPC467439
Remote Similarity	0.6157	NPC304307
Remote Similarity	0.6157	NPC118559
Remote Similarity	0.6157	NPC124920
Remote Similarity	0.6157	NPC34580
Remote Similarity	0.6154	NPC152620
Remote Similarity	0.6151	NPC169716
Remote Similarity	0.6148	NPC470323
Remote Similarity	0.6145	NPC67658
Remote Similarity	0.614	NPC174489
Remote Similarity	0.6137	NPC308906
Remote Similarity	0.6135	NPC100547
Remote Similarity	0.6135	NPC471762
Remote Similarity	0.6128	NPC150447
Remote Similarity	0.6127	NPC328924
Remote Similarity	0.6127	NPC207686
Remote Similarity	0.6127	NPC102593
Remote Similarity	0.6123	NPC223189
Remote Similarity	0.6119	NPC473187
Remote Similarity	0.6113	NPC95240
Remote Similarity	0.6113	NPC223409
Remote Similarity	0.6113	NPC116622
Remote Similarity	0.6113	NPC322135
Remote Similarity	0.6109	NPC50511
Remote Similarity	0.6108	NPC116701
Remote Similarity	0.6099	NPC323244
Remote Similarity	0.6099	NPC261251
Remote Similarity	0.6098	NPC26641
Remote Similarity	0.6095	NPC110182
Remote Similarity	0.6092	NPC14288
Remote Similarity	0.6092	NPC315062
Remote Similarity	0.6087	NPC322064
Remote Similarity	0.6085	NPC35761
Remote Similarity	0.6084	NPC97902
Remote Similarity	0.6084	NPC182222
Remote Similarity	0.6084	NPC39370
Remote Similarity	0.6084	NPC33064
Remote Similarity	0.6084	NPC245055
Remote Similarity	0.6079	NPC168209
Remote Similarity	0.6078	NPC315822
Remote Similarity	0.6071	NPC46970
Remote Similarity	0.6071	NPC175150
Remote Similarity	0.6071	NPC243633
Remote Similarity	0.607	NPC321592
Remote Similarity	0.607	NPC473186
Remote Similarity	0.607	NPC54803
Remote Similarity	0.6067	NPC328928
Remote Similarity	0.6065	NPC246658
Remote Similarity	0.6064	NPC214142
Remote Similarity	0.6062	NPC469734
Remote Similarity	0.6062	NPC178858
Remote Similarity	0.6061	NPC318068
Remote Similarity	0.6061	NPC478083
Remote Similarity	0.6058	NPC87413
Remote Similarity	0.6057	NPC14686
Remote Similarity	0.6055	NPC37152
Remote Similarity	0.6053	NPC473639
Remote Similarity	0.6052	NPC472287
Remote Similarity	0.6052	NPC472286
Remote Similarity	0.6049	NPC220852
Remote Similarity	0.6042	NPC157931
Remote Similarity	0.6042	NPC285343
Remote Similarity	0.6041	NPC161801
Remote Similarity	0.604	NPC475746
Remote Similarity	0.6036	NPC280799
Remote Similarity	0.6036	NPC60621
Remote Similarity	0.6034	NPC181081
Remote Similarity	0.6033	NPC215837
Remote Similarity	0.6029	NPC243850
Remote Similarity	0.6029	NPC74969
Remote Similarity	0.6028	NPC316411
Remote Similarity	0.6027	NPC475301
Remote Similarity	0.6027	NPC78609
Remote Similarity	0.6027	NPC326930
Remote Similarity	0.6026	NPC477633
Remote Similarity	0.6022	NPC250178
Remote Similarity	0.6022	NPC269270
Remote Similarity	0.6021	NPC131486
Remote Similarity	0.6021	NPC82472
Remote Similarity	0.6021	NPC66777
Remote Similarity	0.6021	NPC274640
Remote Similarity	0.6021	NPC156003
Remote Similarity	0.6014	NPC471536
Remote Similarity	0.6007	NPC312645
Remote Similarity	0.6007	NPC267811
Remote Similarity	0.6007	NPC27041
Remote Similarity	0.6007	NPC272549
Remote Similarity	0.6	NPC477586
Remote Similarity	0.6	NPC174760
Remote Similarity	0.6	NPC57398
Remote Similarity	0.6	NPC54066
Remote Similarity	0.6	NPC185197
Remote Similarity	0.6	NPC477590
Remote Similarity	0.6	NPC477585
Remote Similarity	0.6	NPC477588
Remote Similarity	0.5994	NPC9482
Remote Similarity	0.5993	NPC314633
Remote Similarity	0.5993	NPC477795
Remote Similarity	0.5993	NPC477806
Remote Similarity	0.5993	NPC477796
Remote Similarity	0.5993	NPC477805
Remote Similarity	0.5993	NPC75179
Remote Similarity	0.5986	NPC192712
Remote Similarity	0.5986	NPC240384
Remote Similarity	0.5986	NPC303658
Remote Similarity	0.5986	NPC472068
Remote Similarity	0.5985	NPC61038
Remote Similarity	0.598	NPC473188
Remote Similarity	0.5979	NPC267853
Remote Similarity	0.5979	NPC121069
Remote Similarity	0.5978	NPC472098
Remote Similarity	0.5975	NPC179896
Remote Similarity	0.5973	NPC208522
Remote Similarity	0.5971	NPC321428
Remote Similarity	0.5964	NPC136924
Remote Similarity	0.5958	NPC244897
Remote Similarity	0.5957	NPC144452
Remote Similarity	0.5956	NPC472259
Remote Similarity	0.5956	NPC132539
Remote Similarity	0.5954	NPC227824
Remote Similarity	0.5954	NPC471979
Remote Similarity	0.5953	NPC13603
Remote Similarity	0.5947	NPC473833
Remote Similarity	0.5944	NPC315499
Remote Similarity	0.5943	NPC150239
Remote Similarity	0.594	NPC314882
Remote Similarity	0.594	NPC329982
Remote Similarity	0.5938	NPC323198
Remote Similarity	0.5938	NPC141053
Remote Similarity	0.5936	NPC51388
Remote Similarity	0.5934	NPC478010
Remote Similarity	0.5934	NPC478009
Remote Similarity	0.5931	NPC477587
Remote Similarity	0.5931	NPC477589
Remote Similarity	0.5931	NPC28945
Remote Similarity	0.5931	NPC6786
Remote Similarity	0.593	NPC473185
Remote Similarity	0.593	NPC257851
Remote Similarity	0.5929	NPC184408
Remote Similarity	0.5925	NPC210296
Remote Similarity	0.5922	NPC17305
Remote Similarity	0.5921	NPC471603
Remote Similarity	0.592	NPC53255
Remote Similarity	0.592	NPC303374
Remote Similarity	0.592	NPC85879
Remote Similarity	0.5918	NPC81939
Remote Similarity	0.5914	NPC36405
Remote Similarity	0.5912	NPC4687

Drug Structure

NPD5812 OpenBabel08211708292D 37 41 0 0 0 0 0 0 0 0999 V2000 5.5288 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 1.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 3.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 3.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 2.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 4.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 4.5748 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 3.0828 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 2.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 3.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 5.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 5.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6162 4.3395 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 8 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 14 2 0 0 0 0 7 15 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 35 1 0 0 0 0 18 27 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 21 35 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003168
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	554.05
ALogP	-0.1797
MLogP	2.89
XLogP	7.125
HDA	8
HBD	2
Rotatable Bonds	12
TPSA	122.72
RO5 Violation	1