NPASS drugs

Drug Information

Drug ID:	NPD5464
Drug Name:	Tasosartan
Molecular Formula:	C23H21N7O
Canonical SMILES:	Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2
Standard InCHI:	InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)
Standard InCHIKey:	ADXGNEYLLLSOAR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD5464

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	521
0.1-0.2	4332
0.2-0.3	16317
0.3-0.4	6017
0.4-0.5	2089
0.5-0.6	1435
0.6-0.7	176
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	0.7107	NPC17273
Intermediate Similarity	0.7107	NPC135601
Intermediate Similarity	0.7107	NPC141612
Remote Similarity	0.6931	NPC194881
Remote Similarity	0.6907	NPC317054
Remote Similarity	0.6834	NPC21429
Remote Similarity	0.6769	NPC161861
Remote Similarity	0.6683	NPC471386
Remote Similarity	0.6649	NPC56233
Remote Similarity	0.6632	NPC21174
Remote Similarity	0.6632	NPC271797
Remote Similarity	0.6579	NPC476219
Remote Similarity	0.6552	NPC133003
Remote Similarity	0.6512	NPC243850
Remote Similarity	0.6471	NPC308931
Remote Similarity	0.6471	NPC470440
Remote Similarity	0.6471	NPC99939
Remote Similarity	0.6453	NPC470205
Remote Similarity	0.6447	NPC116622
Remote Similarity	0.6425	NPC324091
Remote Similarity	0.6396	NPC267811
Remote Similarity	0.6359	NPC478077
Remote Similarity	0.6355	NPC469308
Remote Similarity	0.6355	NPC16659
Remote Similarity	0.6351	NPC470731
Remote Similarity	0.6345	NPC195507
Remote Similarity	0.6345	NPC2165
Remote Similarity	0.6339	NPC48317
Remote Similarity	0.6337	NPC237188
Remote Similarity	0.633	NPC116555
Remote Similarity	0.6321	NPC476297
Remote Similarity	0.6318	NPC471579
Remote Similarity	0.6316	NPC114209
Remote Similarity	0.6305	NPC248462
Remote Similarity	0.6305	NPC265710
Remote Similarity	0.6294	NPC478182
Remote Similarity	0.6276	NPC229173
Remote Similarity	0.627	NPC65408
Remote Similarity	0.6269	NPC208060
Remote Similarity	0.6263	NPC478186
Remote Similarity	0.6256	NPC312942
Remote Similarity	0.6256	NPC327095
Remote Similarity	0.625	NPC471123
Remote Similarity	0.625	NPC254762
Remote Similarity	0.6244	NPC477891
Remote Similarity	0.6237	NPC120070
Remote Similarity	0.6228	NPC476817
Remote Similarity	0.6228	NPC40455
Remote Similarity	0.622	NPC472289
Remote Similarity	0.6218	NPC117032
Remote Similarity	0.6214	NPC143533
Remote Similarity	0.6212	NPC478184
Remote Similarity	0.6211	NPC86288
Remote Similarity	0.6211	NPC204141
Remote Similarity	0.621	NPC477065
Remote Similarity	0.6209	NPC272458
Remote Similarity	0.6201	NPC19170
Remote Similarity	0.6195	NPC91179
Remote Similarity	0.6195	NPC15840
Remote Similarity	0.6195	NPC88110
Remote Similarity	0.619	NPC20144
Remote Similarity	0.6186	NPC200743
Remote Similarity	0.6184	NPC253987
Remote Similarity	0.6184	NPC467063
Remote Similarity	0.6184	NPC258480
Remote Similarity	0.6183	NPC469560
Remote Similarity	0.6176	NPC28848
Remote Similarity	0.6176	NPC157583
Remote Similarity	0.6176	NPC14325
Remote Similarity	0.6176	NPC473380
Remote Similarity	0.6176	NPC240088
Remote Similarity	0.6173	NPC472832
Remote Similarity	0.6173	NPC18308
Remote Similarity	0.617	NPC238499
Remote Similarity	0.6166	NPC40070
Remote Similarity	0.6166	NPC33421
Remote Similarity	0.6164	NPC471191
Remote Similarity	0.6157	NPC130570
Remote Similarity	0.6154	NPC79062
Remote Similarity	0.6154	NPC472107
Remote Similarity	0.6154	NPC476341
Remote Similarity	0.6147	NPC317701
Remote Similarity	0.6146	NPC21605
Remote Similarity	0.6143	NPC6865
Remote Similarity	0.6143	NPC153980
Remote Similarity	0.6142	NPC221786
Remote Similarity	0.6142	NPC475990
Remote Similarity	0.6142	NPC474880
Remote Similarity	0.6142	NPC293487
Remote Similarity	0.6139	NPC105758
Remote Similarity	0.6139	NPC476686
Remote Similarity	0.6139	NPC476688
Remote Similarity	0.6134	NPC470233
Remote Similarity	0.6133	NPC470732
Remote Similarity	0.6124	NPC66210
Remote Similarity	0.6121	NPC297862
Remote Similarity	0.6119	NPC278874
Remote Similarity	0.6117	NPC104483
Remote Similarity	0.6117	NPC88097
Remote Similarity	0.6114	NPC472112
Remote Similarity	0.6111	NPC215584
Remote Similarity	0.6111	NPC44773
Remote Similarity	0.6106	NPC285923
Remote Similarity	0.6106	NPC472119
Remote Similarity	0.6103	NPC138842
Remote Similarity	0.6103	NPC281094
Remote Similarity	0.61	NPC71132
Remote Similarity	0.6099	NPC72956
Remote Similarity	0.6094	NPC69843
Remote Similarity	0.6091	NPC477887
Remote Similarity	0.6089	NPC474897
Remote Similarity	0.6087	NPC144114
Remote Similarity	0.6085	NPC476460
Remote Similarity	0.6085	NPC59084
Remote Similarity	0.608	NPC470203
Remote Similarity	0.6071	NPC471603
Remote Similarity	0.607	NPC478183
Remote Similarity	0.6068	NPC11126
Remote Similarity	0.6066	NPC111602
Remote Similarity	0.6066	NPC175474
Remote Similarity	0.6066	NPC63199
Remote Similarity	0.6066	NPC102338
Remote Similarity	0.6066	NPC196251
Remote Similarity	0.6065	NPC34837
Remote Similarity	0.6065	NPC474389
Remote Similarity	0.6062	NPC62995
Remote Similarity	0.6062	NPC109787
Remote Similarity	0.6061	NPC6436
Remote Similarity	0.6056	NPC472113
Remote Similarity	0.6053	NPC63157
Remote Similarity	0.6053	NPC473868
Remote Similarity	0.6052	NPC315822
Remote Similarity	0.6048	NPC94752
Remote Similarity	0.6047	NPC128244
Remote Similarity	0.6043	NPC935
Remote Similarity	0.6043	NPC267078
Remote Similarity	0.6037	NPC268744
Remote Similarity	0.6037	NPC201266
Remote Similarity	0.6037	NPC220797
Remote Similarity	0.6037	NPC475914
Remote Similarity	0.6037	NPC474318
Remote Similarity	0.6037	NPC153123
Remote Similarity	0.6036	NPC71238
Remote Similarity	0.603	NPC255229
Remote Similarity	0.603	NPC81229
Remote Similarity	0.603	NPC470204
Remote Similarity	0.6029	NPC477003
Remote Similarity	0.6029	NPC228835
Remote Similarity	0.6029	NPC252572
Remote Similarity	0.6027	NPC471617
Remote Similarity	0.6026	NPC477175
Remote Similarity	0.6026	NPC470730
Remote Similarity	0.6026	NPC272174
Remote Similarity	0.602	NPC472833
Remote Similarity	0.6019	NPC472323
Remote Similarity	0.6019	NPC234987
Remote Similarity	0.6017	NPC474357
Remote Similarity	0.6011	NPC314102
Remote Similarity	0.6011	NPC251722
Remote Similarity	0.601	NPC91895
Remote Similarity	0.6009	NPC77241
Remote Similarity	0.6009	NPC49196
Remote Similarity	0.6009	NPC313985
Remote Similarity	0.6009	NPC195461
Remote Similarity	0.6009	NPC81654
Remote Similarity	0.6009	NPC79129
Remote Similarity	0.6009	NPC13456
Remote Similarity	0.6009	NPC249150
Remote Similarity	0.6009	NPC166209
Remote Similarity	0.6009	NPC269203
Remote Similarity	0.6	NPC284635
Remote Similarity	0.6	NPC471193
Remote Similarity	0.6	NPC2949
Remote Similarity	0.6	NPC475969
Remote Similarity	0.6	NPC474896
Remote Similarity	0.6	NPC475859
Remote Similarity	0.6	NPC471194
Remote Similarity	0.6	NPC470323
Remote Similarity	0.6	NPC478185
Remote Similarity	0.5992	NPC158055
Remote Similarity	0.5991	NPC255909
Remote Similarity	0.5991	NPC473666
Remote Similarity	0.5991	NPC103119
Remote Similarity	0.5991	NPC471192
Remote Similarity	0.5991	NPC50503
Remote Similarity	0.5989	NPC75999
Remote Similarity	0.5989	NPC198988
Remote Similarity	0.5981	NPC216550
Remote Similarity	0.598	NPC201634
Remote Similarity	0.598	NPC56765
Remote Similarity	0.598	NPC80681
Remote Similarity	0.598	NPC300238
Remote Similarity	0.5975	NPC165743
Remote Similarity	0.5974	NPC31097
Remote Similarity	0.5973	NPC473376
Remote Similarity	0.5972	NPC311858
Remote Similarity	0.5972	NPC245916
Remote Similarity	0.5971	NPC280852
Remote Similarity	0.5971	NPC151635
Remote Similarity	0.5969	NPC469975

Drug Structure

NPD5464 OpenBabel08211708292D 32 36 0 0 0 0 0 0 0 0999 V2000 8.1603 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 -0.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -0.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 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 4.6962 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 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 12 1 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 21 31 2 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 30 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 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001258
DrugBank	DB01349
ChEMBL	CHEMBL432162
IUPHAR/BPS
PharmaGKB	PA164769057
KEGG Drug
PubChem CID	60919
ChEBI	135666
CAS Number	145733-36-4

Drug Properties

Molecular Weight	411.18
ALogP	-0.4556
MLogP	3.11
XLogP	6.3
HDA	8
HBD	1
Rotatable Bonds	6
TPSA	100.55
RO5 Violation	1