NPASS drugs

Drug Information

Drug ID:	NPD5821
Drug Name:	Candesartan
Molecular Formula:	C24H20N6O3
Canonical SMILES:	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)O
Standard InCHI:	InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
Standard InCHIKey:	HTQMVQVXFRQIKW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5821

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	344
0.1-0.2	2307
0.2-0.3	10221
0.3-0.4	12648
0.4-0.5	2916
0.5-0.6	1960
0.6-0.7	474
0.7-0.8	20
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	0.7702	NPC116622
Intermediate Similarity	0.7489	NPC62995
Intermediate Similarity	0.7445	NPC243850
Intermediate Similarity	0.7419	NPC90415
Intermediate Similarity	0.7399	NPC474916
Intermediate Similarity	0.7361	NPC243058
Intermediate Similarity	0.7248	NPC203635
Intermediate Similarity	0.7215	NPC476341
Intermediate Similarity	0.7176	NPC219848
Intermediate Similarity	0.7143	NPC256268
Intermediate Similarity	0.713	NPC314648
Intermediate Similarity	0.7073	NPC94428
Intermediate Similarity	0.7073	NPC263937
Intermediate Similarity	0.7063	NPC107836
Intermediate Similarity	0.7043	NPC63109
Intermediate Similarity	0.7034	NPC31700
Intermediate Similarity	0.7026	NPC313345
Intermediate Similarity	0.7026	NPC314855
Intermediate Similarity	0.7026	NPC315638
Intermediate Similarity	0.7026	NPC313796
Remote Similarity	0.6996	NPC314297
Remote Similarity	0.6996	NPC315545
Remote Similarity	0.6962	NPC282247
Remote Similarity	0.695	NPC74619
Remote Similarity	0.6907	NPC314834
Remote Similarity	0.6875	NPC267811
Remote Similarity	0.6853	NPC471944
Remote Similarity	0.6844	NPC229893
Remote Similarity	0.6816	NPC98371
Remote Similarity	0.6816	NPC313884
Remote Similarity	0.6759	NPC472207
Remote Similarity	0.6752	NPC57398
Remote Similarity	0.6751	NPC116555
Remote Similarity	0.6708	NPC244856
Remote Similarity	0.6706	NPC171393
Remote Similarity	0.6706	NPC295452
Remote Similarity	0.6704	NPC77101
Remote Similarity	0.6696	NPC278434
Remote Similarity	0.6681	NPC282103
Remote Similarity	0.6667	NPC471743
Remote Similarity	0.6667	NPC195314
Remote Similarity	0.6653	NPC132329
Remote Similarity	0.664	NPC472844
Remote Similarity	0.6638	NPC54537
Remote Similarity	0.6625	NPC123839
Remote Similarity	0.6624	NPC81535
Remote Similarity	0.6617	NPC1203
Remote Similarity	0.6612	NPC306644
Remote Similarity	0.6612	NPC236424
Remote Similarity	0.6611	NPC266249
Remote Similarity	0.6609	NPC138370
Remote Similarity	0.66	NPC156003
Remote Similarity	0.6585	NPC272174
Remote Similarity	0.6584	NPC274842
Remote Similarity	0.6582	NPC165599
Remote Similarity	0.6581	NPC102008
Remote Similarity	0.6569	NPC279589
Remote Similarity	0.6562	NPC471782
Remote Similarity	0.6562	NPC471583
Remote Similarity	0.656	NPC187145
Remote Similarity	0.6559	NPC474896
Remote Similarity	0.6557	NPC322064
Remote Similarity	0.6546	NPC245756
Remote Similarity	0.6545	NPC45048
Remote Similarity	0.6538	NPC141454
Remote Similarity	0.6534	NPC33949
Remote Similarity	0.6532	NPC31097
Remote Similarity	0.6531	NPC27041
Remote Similarity	0.6531	NPC312645
Remote Similarity	0.6523	NPC278540
Remote Similarity	0.6522	NPC267078
Remote Similarity	0.6522	NPC207686
Remote Similarity	0.6522	NPC935
Remote Similarity	0.6516	NPC477979
Remote Similarity	0.6514	NPC27904
Remote Similarity	0.6506	NPC130570
Remote Similarity	0.6502	NPC6865
Remote Similarity	0.6502	NPC153980
Remote Similarity	0.65	NPC244741
Remote Similarity	0.65	NPC471155
Remote Similarity	0.6496	NPC474357
Remote Similarity	0.6491	NPC285923
Remote Similarity	0.6491	NPC472119
Remote Similarity	0.649	NPC471192
Remote Similarity	0.6484	NPC285343
Remote Similarity	0.6479	NPC472846
Remote Similarity	0.6478	NPC48317
Remote Similarity	0.6475	NPC89508
Remote Similarity	0.6473	NPC270241
Remote Similarity	0.6466	NPC220851
Remote Similarity	0.6464	NPC472842
Remote Similarity	0.6461	NPC72956
Remote Similarity	0.6458	NPC471191
Remote Similarity	0.6458	NPC225400
Remote Similarity	0.6444	NPC295548
Remote Similarity	0.6437	NPC178858
Remote Similarity	0.6434	NPC471603
Remote Similarity	0.6432	NPC88110
Remote Similarity	0.6432	NPC470786
Remote Similarity	0.6432	NPC472538
Remote Similarity	0.6429	NPC477633
Remote Similarity	0.6426	NPC472116
Remote Similarity	0.6426	NPC472540
Remote Similarity	0.6426	NPC470787
Remote Similarity	0.6426	NPC472539
Remote Similarity	0.642	NPC28945
Remote Similarity	0.6417	NPC132539
Remote Similarity	0.6417	NPC470323
Remote Similarity	0.6406	NPC158055
Remote Similarity	0.6404	NPC472843
Remote Similarity	0.6404	NPC477891
Remote Similarity	0.64	NPC317054
Remote Similarity	0.6398	NPC311451
Remote Similarity	0.6398	NPC472542
Remote Similarity	0.6398	NPC160898
Remote Similarity	0.6398	NPC472541
Remote Similarity	0.6397	NPC472285
Remote Similarity	0.6395	NPC101350
Remote Similarity	0.6393	NPC82370
Remote Similarity	0.6388	NPC91868
Remote Similarity	0.6388	NPC63971
Remote Similarity	0.6386	NPC276657
Remote Similarity	0.6377	NPC471536
Remote Similarity	0.6371	NPC131887
Remote Similarity	0.6371	NPC67288
Remote Similarity	0.6367	NPC294620
Remote Similarity	0.6367	NPC471193
Remote Similarity	0.6367	NPC220852
Remote Similarity	0.6367	NPC471194
Remote Similarity	0.6367	NPC118940
Remote Similarity	0.6364	NPC141612
Remote Similarity	0.6364	NPC17273
Remote Similarity	0.6364	NPC157931
Remote Similarity	0.6364	NPC477065
Remote Similarity	0.6364	NPC135601
Remote Similarity	0.6357	NPC235685
Remote Similarity	0.6356	NPC245916
Remote Similarity	0.6348	NPC471742
Remote Similarity	0.6348	NPC21429
Remote Similarity	0.6345	NPC250178
Remote Similarity	0.6342	NPC182222
Remote Similarity	0.634	NPC326422
Remote Similarity	0.6339	NPC471762
Remote Similarity	0.6337	NPC71238
Remote Similarity	0.6336	NPC254762
Remote Similarity	0.6333	NPC193761
Remote Similarity	0.6331	NPC471197
Remote Similarity	0.6331	NPC15384
Remote Similarity	0.6331	NPC244425
Remote Similarity	0.632	NPC150447
Remote Similarity	0.632	NPC478006
Remote Similarity	0.632	NPC323969
Remote Similarity	0.6316	NPC478157
Remote Similarity	0.6314	NPC69843
Remote Similarity	0.6307	NPC317701
Remote Similarity	0.6305	NPC471198
Remote Similarity	0.6304	NPC470205
Remote Similarity	0.6303	NPC212213
Remote Similarity	0.63	NPC84347
Remote Similarity	0.6299	NPC476491
Remote Similarity	0.6299	NPC257851
Remote Similarity	0.6296	NPC53344
Remote Similarity	0.6293	NPC194040
Remote Similarity	0.6292	NPC314882
Remote Similarity	0.629	NPC36405
Remote Similarity	0.629	NPC147983
Remote Similarity	0.629	NPC177996
Remote Similarity	0.6288	NPC218388
Remote Similarity	0.6288	NPC475685
Remote Similarity	0.6287	NPC102592
Remote Similarity	0.6287	NPC79356
Remote Similarity	0.6283	NPC208060
Remote Similarity	0.6282	NPC324091
Remote Similarity	0.6278	NPC471130
Remote Similarity	0.6277	NPC478010
Remote Similarity	0.6277	NPC478009
Remote Similarity	0.6275	NPC66777
Remote Similarity	0.627	NPC469312
Remote Similarity	0.627	NPC41318
Remote Similarity	0.6266	NPC472323
Remote Similarity	0.6266	NPC473815
Remote Similarity	0.6265	NPC89987
Remote Similarity	0.6261	NPC227582
Remote Similarity	0.6261	NPC113626
Remote Similarity	0.6261	NPC88970
Remote Similarity	0.626	NPC39092
Remote Similarity	0.626	NPC242923
Remote Similarity	0.626	NPC54981
Remote Similarity	0.6256	NPC469938
Remote Similarity	0.6255	NPC238457
Remote Similarity	0.6255	NPC82053
Remote Similarity	0.6245	NPC478083
Remote Similarity	0.6241	NPC472067
Remote Similarity	0.6241	NPC472066
Remote Similarity	0.6241	NPC227824
Remote Similarity	0.6241	NPC472031
Remote Similarity	0.624	NPC248601
Remote Similarity	0.624	NPC329631
Remote Similarity	0.6239	NPC321708
Remote Similarity	0.6235	NPC107160

Drug Structure

NPD5821 OpenBabel08211708292D 35 39 0 0 0 0 0 0 0 0999 V2000 -2.4018 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 4.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 4.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 4.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 5.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 2.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -1.8814 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 5.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 6.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 1.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 7.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 30 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 24 33 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000524; DAP001442
DrugBank	DB00796
ChEMBL	CHEMBL1016
IUPHAR/BPS	587
PharmaGKB	PA448765
KEGG Drug	D00626
PubChem CID	2541
ChEBI	3347
CAS Number	139481-59-7

Drug Properties

Molecular Weight	440.16
ALogP	-0.4368
MLogP	3.11
XLogP	6.89
HDA	8
HBD	2
Rotatable Bonds	9
TPSA	118.81
RO5 Violation	1