NPASS drugs

Drug Information

Drug ID:	NPD7776
Drug Name:	Candesartan Cilexetil
Molecular Formula:	C33H34N6O6
Canonical SMILES:	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C
Standard InCHI:	InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
Standard InCHIKey:	GHOSNRCGJFBJIB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7776

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	407
0.1-0.2	2177
0.2-0.3	9661
0.3-0.4	12764
0.4-0.5	3735
0.5-0.6	1814
0.6-0.7	329
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	0.7288	NPC243850
Intermediate Similarity	0.712	NPC116622
Intermediate Similarity	0.7008	NPC274842
Remote Similarity	0.6996	NPC244856
Remote Similarity	0.6967	NPC306644
Remote Similarity	0.6967	NPC236424
Remote Similarity	0.6911	NPC62995
Remote Similarity	0.6888	NPC313796
Remote Similarity	0.6888	NPC313345
Remote Similarity	0.6888	NPC315638
Remote Similarity	0.6888	NPC314855
Remote Similarity	0.686	NPC314297
Remote Similarity	0.686	NPC315545
Remote Similarity	0.684	NPC476341
Remote Similarity	0.6806	NPC107836
Remote Similarity	0.6776	NPC314834
Remote Similarity	0.6741	NPC472846
Remote Similarity	0.6738	NPC90415
Remote Similarity	0.6736	NPC474916
Remote Similarity	0.6708	NPC314648
Remote Similarity	0.6681	NPC243058
Remote Similarity	0.668	NPC263937
Remote Similarity	0.668	NPC94428
Remote Similarity	0.6667	NPC477979
Remote Similarity	0.6655	NPC472842
Remote Similarity	0.6652	NPC203635
Remote Similarity	0.6614	NPC267811
Remote Similarity	0.6578	NPC472207
Remote Similarity	0.6578	NPC471583
Remote Similarity	0.6578	NPC471782
Remote Similarity	0.6576	NPC187145
Remote Similarity	0.6573	NPC123839
Remote Similarity	0.6562	NPC245756
Remote Similarity	0.6553	NPC282103
Remote Similarity	0.6552	NPC256268
Remote Similarity	0.6544	NPC63109
Remote Similarity	0.6541	NPC311451
Remote Similarity	0.654	NPC278540
Remote Similarity	0.652	NPC74619
Remote Similarity	0.6509	NPC219848
Remote Similarity	0.6498	NPC98371
Remote Similarity	0.6498	NPC313884
Remote Similarity	0.6492	NPC116555
Remote Similarity	0.6492	NPC266249
Remote Similarity	0.6485	NPC138370
Remote Similarity	0.6482	NPC471197
Remote Similarity	0.6457	NPC471198
Remote Similarity	0.6447	NPC478083
Remote Similarity	0.6429	NPC31700
Remote Similarity	0.6426	NPC470280
Remote Similarity	0.6417	NPC244425
Remote Similarity	0.6417	NPC15384
Remote Similarity	0.6417	NPC312645
Remote Similarity	0.641	NPC303374
Remote Similarity	0.6408	NPC472845
Remote Similarity	0.639	NPC1203
Remote Similarity	0.6385	NPC157931
Remote Similarity	0.6371	NPC132539
Remote Similarity	0.6367	NPC81535
Remote Similarity	0.6364	NPC282247
Remote Similarity	0.636	NPC471762
Remote Similarity	0.636	NPC33949
Remote Similarity	0.6353	NPC101350
Remote Similarity	0.6351	NPC279589
Remote Similarity	0.6343	NPC124300
Remote Similarity	0.6332	NPC229893
Remote Similarity	0.6332	NPC477633
Remote Similarity	0.6329	NPC45048
Remote Similarity	0.6327	NPC102008
Remote Similarity	0.6326	NPC329631
Remote Similarity	0.6324	NPC118940
Remote Similarity	0.6322	NPC257851
Remote Similarity	0.632	NPC291609
Remote Similarity	0.6316	NPC235685
Remote Similarity	0.6314	NPC131273
Remote Similarity	0.6314	NPC473441
Remote Similarity	0.6312	NPC475596
Remote Similarity	0.6312	NPC475303
Remote Similarity	0.6311	NPC245916
Remote Similarity	0.6302	NPC158055
Remote Similarity	0.6302	NPC327769
Remote Similarity	0.6299	NPC89508
Remote Similarity	0.6298	NPC66777
Remote Similarity	0.6296	NPC473178
Remote Similarity	0.6293	NPC41318
Remote Similarity	0.6293	NPC469312
Remote Similarity	0.6288	NPC267078
Remote Similarity	0.6288	NPC935
Remote Similarity	0.6288	NPC30456
Remote Similarity	0.6288	NPC473186
Remote Similarity	0.6284	NPC473506
Remote Similarity	0.6281	NPC472097
Remote Similarity	0.628	NPC238457
Remote Similarity	0.6279	NPC323969
Remote Similarity	0.6278	NPC57453
Remote Similarity	0.6273	NPC310618
Remote Similarity	0.6264	NPC474357
Remote Similarity	0.6263	NPC227824
Remote Similarity	0.626	NPC475600
Remote Similarity	0.626	NPC476110
Remote Similarity	0.626	NPC87152
Remote Similarity	0.626	NPC472098
Remote Similarity	0.626	NPC475631
Remote Similarity	0.626	NPC183426
Remote Similarity	0.626	NPC67288
Remote Similarity	0.6255	NPC477065
Remote Similarity	0.6255	NPC84347
Remote Similarity	0.625	NPC36405
Remote Similarity	0.625	NPC54537
Remote Similarity	0.625	NPC471944
Remote Similarity	0.6246	NPC77101
Remote Similarity	0.6245	NPC472843
Remote Similarity	0.6245	NPC472116
Remote Similarity	0.6245	NPC79356
Remote Similarity	0.6245	NPC477066
Remote Similarity	0.6245	NPC102592
Remote Similarity	0.6241	NPC39370
Remote Similarity	0.6236	NPC470486
Remote Similarity	0.6236	NPC475644
Remote Similarity	0.6236	NPC471190
Remote Similarity	0.6236	NPC471977
Remote Similarity	0.6234	NPC472119
Remote Similarity	0.6231	NPC477788
Remote Similarity	0.623	NPC285192
Remote Similarity	0.6226	NPC132329
Remote Similarity	0.6225	NPC193761
Remote Similarity	0.6223	NPC478006
Remote Similarity	0.6223	NPC472436
Remote Similarity	0.6222	NPC171393
Remote Similarity	0.6222	NPC478081
Remote Similarity	0.6222	NPC295452
Remote Similarity	0.6216	NPC472099
Remote Similarity	0.6211	NPC478157
Remote Similarity	0.621	NPC470279
Remote Similarity	0.6202	NPC473115
Remote Similarity	0.6202	NPC473089
Remote Similarity	0.6202	NPC75600
Remote Similarity	0.6202	NPC248601
Remote Similarity	0.6202	NPC212768
Remote Similarity	0.6202	NPC6576
Remote Similarity	0.6202	NPC158020
Remote Similarity	0.6196	NPC318299
Remote Similarity	0.6194	NPC285343
Remote Similarity	0.6192	NPC474896
Remote Similarity	0.619	NPC17437
Remote Similarity	0.6189	NPC160666
Remote Similarity	0.6189	NPC316841
Remote Similarity	0.6189	NPC470323
Remote Similarity	0.6186	NPC471743
Remote Similarity	0.6184	NPC478009
Remote Similarity	0.6184	NPC478010
Remote Similarity	0.618	NPC475406
Remote Similarity	0.6178	NPC52254
Remote Similarity	0.6175	NPC289086
Remote Similarity	0.6172	NPC317752
Remote Similarity	0.6172	NPC234078
Remote Similarity	0.6172	NPC221100
Remote Similarity	0.6169	NPC31097
Remote Similarity	0.6165	NPC150447
Remote Similarity	0.6163	NPC192306
Remote Similarity	0.6162	NPC473540
Remote Similarity	0.6162	NPC478082
Remote Similarity	0.6162	NPC477067
Remote Similarity	0.616	NPC57398
Remote Similarity	0.616	NPC143977
Remote Similarity	0.6157	NPC327904
Remote Similarity	0.6157	NPC38959
Remote Similarity	0.6151	NPC53534
Remote Similarity	0.6151	NPC82053
Remote Similarity	0.6148	NPC4421
Remote Similarity	0.6145	NPC76565
Remote Similarity	0.6142	NPC284102
Remote Similarity	0.6137	NPC314882
Remote Similarity	0.6137	NPC329982
Remote Similarity	0.6136	NPC328186
Remote Similarity	0.6136	NPC122968
Remote Similarity	0.6136	NPC477787
Remote Similarity	0.6136	NPC228377
Remote Similarity	0.6135	NPC152620
Remote Similarity	0.6135	NPC165599
Remote Similarity	0.6134	NPC28945
Remote Similarity	0.6133	NPC473493
Remote Similarity	0.6128	NPC473689
Remote Similarity	0.6128	NPC292416
Remote Similarity	0.6126	NPC474905
Remote Similarity	0.6126	NPC471155
Remote Similarity	0.6126	NPC244741
Remote Similarity	0.6122	NPC475498
Remote Similarity	0.6122	NPC475137
Remote Similarity	0.6119	NPC170751
Remote Similarity	0.6118	NPC56618
Remote Similarity	0.6116	NPC135601
Remote Similarity	0.6116	NPC160381
Remote Similarity	0.6116	NPC141612
Remote Similarity	0.6116	NPC17273
Remote Similarity	0.6115	NPC472435
Remote Similarity	0.6115	NPC478080
Remote Similarity	0.6113	NPC315822
Remote Similarity	0.6111	NPC473565
Remote Similarity	0.6109	NPC473547

Drug Structure

NPD7776 OpenBabel08211712032D 46 51 0 0 1 0 0 0 0 0999 V2000 2.0429 1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 -2.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6439 1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6439 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7779 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7779 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9118 1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -3.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -3.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1798 -2.4115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3435 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -2.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9118 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 -2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 0.3975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 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 3.6307 -1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9118 -1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 -0.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1798 -1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 0.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 21 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 24 1 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 26 2 0 0 0 0 14 27 1 0 0 0 0 15 28 2 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 39 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 40 2 0 0 0 0 31 43 1 0 0 0 0 32 34 2 0 0 0 0 32 39 1 0 0 0 0 32 42 1 0 0 0 0 33 41 2 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 46 1 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	610.25
ALogP	-0.8455
MLogP	3.77
XLogP	9.838
HDA	11
HBD	1
Rotatable Bonds	15
TPSA	143.34
RO5 Violation	3