NPASS drugs

Drug Information

Drug ID:	NPD6229
Drug Name:	Pratosartan
Molecular Formula:	C25H26N6O
Canonical SMILES:	CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CCCC2
Standard InCHI:	InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)
Standard InCHIKey:	KCTFTBCZZUBAKN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6229

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	547
0.1-0.2	4142
0.2-0.3	14350
0.3-0.4	8254
0.4-0.5	1976
0.5-0.6	1469
0.6-0.7	144
0.7-0.8	8
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	0.7594	NPC267811
Intermediate Similarity	0.7548	NPC116555
Intermediate Similarity	0.7164	NPC476341
Intermediate Similarity	0.7156	NPC267078
Intermediate Similarity	0.7156	NPC935
Intermediate Similarity	0.7124	NPC474357
Intermediate Similarity	0.7035	NPC470323
Intermediate Similarity	0.702	NPC317054
Remote Similarity	0.6923	NPC326422
Remote Similarity	0.6869	NPC317701
Remote Similarity	0.686	NPC324091
Remote Similarity	0.6847	NPC191415
Remote Similarity	0.67	NPC284775
Remote Similarity	0.665	NPC151635
Remote Similarity	0.6635	NPC135601
Remote Similarity	0.6635	NPC141612
Remote Similarity	0.6635	NPC17273
Remote Similarity	0.6622	NPC473218
Remote Similarity	0.6622	NPC470702
Remote Similarity	0.6618	NPC21429
Remote Similarity	0.6592	NPC470703
Remote Similarity	0.6588	NPC476460
Remote Similarity	0.6571	NPC63109
Remote Similarity	0.657	NPC102755
Remote Similarity	0.6553	NPC16659
Remote Similarity	0.6533	NPC62995
Remote Similarity	0.6526	NPC304203
Remote Similarity	0.6507	NPC133003
Remote Similarity	0.6505	NPC265710
Remote Similarity	0.6493	NPC473666
Remote Similarity	0.649	NPC117027
Remote Similarity	0.6473	NPC73994
Remote Similarity	0.6471	NPC252572
Remote Similarity	0.6465	NPC102592
Remote Similarity	0.6465	NPC79356
Remote Similarity	0.6453	NPC471943
Remote Similarity	0.6452	NPC237414
Remote Similarity	0.6452	NPC81535
Remote Similarity	0.6447	NPC476297
Remote Similarity	0.6443	NPC114209
Remote Similarity	0.6411	NPC470205
Remote Similarity	0.6404	NPC70949
Remote Similarity	0.6396	NPC200743
Remote Similarity	0.6394	NPC88110
Remote Similarity	0.6389	NPC128244
Remote Similarity	0.6386	NPC71132
Remote Similarity	0.6382	NPC18308
Remote Similarity	0.6382	NPC472832
Remote Similarity	0.6377	NPC473380
Remote Similarity	0.6377	NPC240088
Remote Similarity	0.6377	NPC83774
Remote Similarity	0.6364	NPC476219
Remote Similarity	0.635	NPC80681
Remote Similarity	0.6345	NPC74619
Remote Similarity	0.634	NPC116622
Remote Similarity	0.6326	NPC272458
Remote Similarity	0.6323	NPC243850
Remote Similarity	0.6318	NPC469308
Remote Similarity	0.6316	NPC61011
Remote Similarity	0.6313	NPC472833
Remote Similarity	0.6313	NPC281094
Remote Similarity	0.6304	NPC48317
Remote Similarity	0.6303	NPC285923
Remote Similarity	0.63	NPC282247
Remote Similarity	0.6295	NPC71238
Remote Similarity	0.628	NPC469529
Remote Similarity	0.6273	NPC121327
Remote Similarity	0.6263	NPC470679
Remote Similarity	0.6263	NPC469975
Remote Similarity	0.6263	NPC217021
Remote Similarity	0.6256	NPC478182
Remote Similarity	0.6256	NPC265100
Remote Similarity	0.6256	NPC474916
Remote Similarity	0.624	NPC77101
Remote Similarity	0.6239	NPC472116
Remote Similarity	0.6233	NPC472259
Remote Similarity	0.6232	NPC161861
Remote Similarity	0.6226	NPC46895
Remote Similarity	0.6226	NPC477003
Remote Similarity	0.6225	NPC115232
Remote Similarity	0.622	NPC237188
Remote Similarity	0.6216	NPC143977
Remote Similarity	0.6212	NPC473878
Remote Similarity	0.6211	NPC54981
Remote Similarity	0.621	NPC167710
Remote Similarity	0.6205	NPC471191
Remote Similarity	0.6203	NPC69843
Remote Similarity	0.6195	NPC56233
Remote Similarity	0.6188	NPC300238
Remote Similarity	0.6184	NPC153980
Remote Similarity	0.6184	NPC471194
Remote Similarity	0.6184	NPC6865
Remote Similarity	0.6184	NPC471193
Remote Similarity	0.6176	NPC21174
Remote Similarity	0.6176	NPC271797
Remote Similarity	0.6176	NPC478184
Remote Similarity	0.6174	NPC322064
Remote Similarity	0.6161	NPC477042
Remote Similarity	0.6142	NPC478186
Remote Similarity	0.614	NPC72956
Remote Similarity	0.6138	NPC477418
Remote Similarity	0.6138	NPC477420
Remote Similarity	0.6128	NPC229893
Remote Similarity	0.6127	NPC470203
Remote Similarity	0.6121	NPC99939
Remote Similarity	0.6121	NPC308931
Remote Similarity	0.6117	NPC114637
Remote Similarity	0.6114	NPC471603
Remote Similarity	0.6111	NPC100726
Remote Similarity	0.6109	NPC474389
Remote Similarity	0.6108	NPC293487
Remote Similarity	0.6103	NPC159125
Remote Similarity	0.61	NPC472260
Remote Similarity	0.6082	NPC295452
Remote Similarity	0.6082	NPC171393
Remote Similarity	0.6082	NPC471574
Remote Similarity	0.6078	NPC470680
Remote Similarity	0.6078	NPC470204
Remote Similarity	0.6078	NPC100104
Remote Similarity	0.6078	NPC27041
Remote Similarity	0.6071	NPC136002
Remote Similarity	0.607	NPC295021
Remote Similarity	0.6068	NPC323969
Remote Similarity	0.6066	NPC157583
Remote Similarity	0.6066	NPC234987
Remote Similarity	0.6058	NPC65080
Remote Similarity	0.6049	NPC242116
Remote Similarity	0.6049	NPC214106
Remote Similarity	0.6049	NPC194881
Remote Similarity	0.6048	NPC293216
Remote Similarity	0.6039	NPC478183
Remote Similarity	0.6034	NPC471192
Remote Similarity	0.6027	NPC47190
Remote Similarity	0.6027	NPC472292
Remote Similarity	0.6027	NPC216550
Remote Similarity	0.602	NPC70406
Remote Similarity	0.6019	NPC476527
Remote Similarity	0.6018	NPC472293
Remote Similarity	0.6009	NPC238945
Remote Similarity	0.6009	NPC40530
Remote Similarity	0.6009	NPC91179
Remote Similarity	0.6009	NPC266249
Remote Similarity	0.6009	NPC314281
Remote Similarity	0.6	NPC269886
Remote Similarity	0.6	NPC57398
Remote Similarity	0.6	NPC472295
Remote Similarity	0.6	NPC247735
Remote Similarity	0.6	NPC188821
Remote Similarity	0.6	NPC472210
Remote Similarity	0.6	NPC474180
Remote Similarity	0.6	NPC81802
Remote Similarity	0.6	NPC467063
Remote Similarity	0.5991	NPC227582
Remote Similarity	0.5981	NPC91895
Remote Similarity	0.5981	NPC113626
Remote Similarity	0.5974	NPC110182
Remote Similarity	0.5973	NPC280638
Remote Similarity	0.5971	NPC478185
Remote Similarity	0.5966	NPC470732
Remote Similarity	0.5964	NPC34837
Remote Similarity	0.5963	NPC321708
Remote Similarity	0.5959	NPC101350
Remote Similarity	0.5958	NPC156003
Remote Similarity	0.5957	NPC123839
Remote Similarity	0.5956	NPC471944
Remote Similarity	0.5951	NPC474492
Remote Similarity	0.595	NPC207686
Remote Similarity	0.5947	NPC132539
Remote Similarity	0.5947	NPC473376
Remote Similarity	0.5943	NPC280852
Remote Similarity	0.5938	NPC74413
Remote Similarity	0.5938	NPC472297
Remote Similarity	0.5938	NPC106118
Remote Similarity	0.5938	NPC472296
Remote Similarity	0.5935	NPC15840
Remote Similarity	0.5932	NPC272174
Remote Similarity	0.5932	NPC14686
Remote Similarity	0.5931	NPC242923
Remote Similarity	0.593	NPC204141
Remote Similarity	0.593	NPC467188
Remote Similarity	0.5928	NPC167285
Remote Similarity	0.5928	NPC76544
Remote Similarity	0.5928	NPC226184
Remote Similarity	0.5928	NPC216159
Remote Similarity	0.5926	NPC258480
Remote Similarity	0.5924	NPC476817
Remote Similarity	0.5922	NPC229173
Remote Similarity	0.592	NPC102664
Remote Similarity	0.5918	NPC235685
Remote Similarity	0.5913	NPC42372
Remote Similarity	0.5913	NPC61038
Remote Similarity	0.5911	NPC252338
Remote Similarity	0.5911	NPC251391
Remote Similarity	0.5907	NPC470677
Remote Similarity	0.5907	NPC474896
Remote Similarity	0.5905	NPC32534
Remote Similarity	0.5902	NPC158055
Remote Similarity	0.5897	NPC470731
Remote Similarity	0.5896	NPC471579
Remote Similarity	0.5896	NPC469938

Drug Structure

NPD6229 OpenBabel08211709092D 33 37 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 -5.0379 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7575 4.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 1.6728 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 -4.4623 3.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 5.2166 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 4.7296 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 -2.7950 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 -2.9641 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 -2.1411 5.3053 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 1 2 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 23 1 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 32 2 0 0 0 0 23 26 2 0 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012715
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.22
ALogP	-1.4697
MLogP	3.44
XLogP	7.494
HDA	7
HBD	1
Rotatable Bonds	7
TPSA	89.35
RO5 Violation	1