NPASS drugs

Drug Information

Drug ID:	NPD5642
Drug Name:	forasartan
Molecular Formula:	C23H28N8
Canonical SMILES:	CCCCc1nc(nn1Cc1ccc(nc1)c1ccccc1c1n[nH]nn1)CCCC
Standard InCHI:	InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)
Standard InCHIKey:	YONOBYIBNBCDSJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5642

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	995
0.1-0.2	10985
0.2-0.3	13272
0.3-0.4	2671
0.4-0.5	1461
0.5-0.6	1112
0.6-0.7	369
0.7-0.8	24
0.8-0.85	1
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	0.8034	NPC317054
Intermediate Similarity	0.7541	NPC471579
Intermediate Similarity	0.7389	NPC470203
Intermediate Similarity	0.7333	NPC470204
Intermediate Similarity	0.733	NPC53947
Intermediate Similarity	0.7257	NPC288838
Intermediate Similarity	0.7236	NPC469308
Intermediate Similarity	0.7158	NPC317105
Intermediate Similarity	0.7135	NPC40070
Intermediate Similarity	0.7127	NPC216643
Intermediate Similarity	0.7102	NPC86288
Intermediate Similarity	0.7095	NPC470233
Intermediate Similarity	0.7093	NPC314102
Intermediate Similarity	0.7093	NPC251722
Intermediate Similarity	0.7062	NPC143872
Intermediate Similarity	0.7049	NPC215584
Intermediate Similarity	0.7049	NPC122141
Intermediate Similarity	0.7049	NPC44773
Intermediate Similarity	0.7037	NPC280852
Intermediate Similarity	0.7024	NPC116555
Intermediate Similarity	0.7022	NPC201380
Intermediate Similarity	0.7022	NPC179787
Intermediate Similarity	0.7022	NPC470111
Intermediate Similarity	0.7016	NPC16659
Intermediate Similarity	0.7011	NPC225018
Remote Similarity	0.6995	NPC135141
Remote Similarity	0.6995	NPC92796
Remote Similarity	0.6994	NPC150259
Remote Similarity	0.6983	NPC321911
Remote Similarity	0.6971	NPC469767
Remote Similarity	0.6971	NPC469779
Remote Similarity	0.6971	NPC469780
Remote Similarity	0.6971	NPC469783
Remote Similarity	0.6971	NPC469768
Remote Similarity	0.6971	NPC469784
Remote Similarity	0.6971	NPC469761
Remote Similarity	0.6966	NPC63545
Remote Similarity	0.6963	NPC130570
Remote Similarity	0.6963	NPC265710
Remote Similarity	0.6961	NPC325903
Remote Similarity	0.6932	NPC469766
Remote Similarity	0.6927	NPC469811
Remote Similarity	0.6923	NPC476297
Remote Similarity	0.6923	NPC476219
Remote Similarity	0.6914	NPC110126
Remote Similarity	0.6914	NPC73767
Remote Similarity	0.691	NPC204141
Remote Similarity	0.6902	NPC56765
Remote Similarity	0.6898	NPC49217
Remote Similarity	0.6897	NPC105127
Remote Similarity	0.6897	NPC84911
Remote Similarity	0.6891	NPC307191
Remote Similarity	0.6868	NPC138842
Remote Similarity	0.6857	NPC169433
Remote Similarity	0.6842	NPC477611
Remote Similarity	0.6842	NPC282398
Remote Similarity	0.684	NPC267811
Remote Similarity	0.6839	NPC96102
Remote Similarity	0.6839	NPC29886
Remote Similarity	0.6839	NPC261195
Remote Similarity	0.6826	NPC46358
Remote Similarity	0.6823	NPC240088
Remote Similarity	0.6823	NPC473380
Remote Similarity	0.6821	NPC108011
Remote Similarity	0.6811	NPC300238
Remote Similarity	0.6802	NPC101165
Remote Similarity	0.6791	NPC90723
Remote Similarity	0.6757	NPC236711
Remote Similarity	0.6757	NPC286427
Remote Similarity	0.674	NPC114209
Remote Similarity	0.6739	NPC120070
Remote Similarity	0.6734	NPC231536
Remote Similarity	0.673	NPC471603
Remote Similarity	0.6727	NPC143603
Remote Similarity	0.6727	NPC91958
Remote Similarity	0.6722	NPC314372
Remote Similarity	0.672	NPC318065
Remote Similarity	0.672	NPC41257
Remote Similarity	0.672	NPC206819
Remote Similarity	0.6707	NPC265605
Remote Similarity	0.6707	NPC48564
Remote Similarity	0.6707	NPC182570
Remote Similarity	0.6704	NPC190296
Remote Similarity	0.6703	NPC51054
Remote Similarity	0.6702	NPC478182
Remote Similarity	0.6685	NPC279081
Remote Similarity	0.6685	NPC59084
Remote Similarity	0.6684	NPC229173
Remote Similarity	0.6683	NPC472289
Remote Similarity	0.6667	NPC105818
Remote Similarity	0.6667	NPC24678
Remote Similarity	0.6649	NPC59269
Remote Similarity	0.6648	NPC473868
Remote Similarity	0.6648	NPC63157
Remote Similarity	0.6631	NPC477591
Remote Similarity	0.663	NPC285731
Remote Similarity	0.6629	NPC32002
Remote Similarity	0.6629	NPC315348
Remote Similarity	0.6629	NPC104483
Remote Similarity	0.6629	NPC316811
Remote Similarity	0.6615	NPC82331
Remote Similarity	0.6614	NPC478184
Remote Similarity	0.6611	NPC20144
Remote Similarity	0.661	NPC125746
Remote Similarity	0.6609	NPC471322
Remote Similarity	0.6609	NPC82295
Remote Similarity	0.6598	NPC474958
Remote Similarity	0.6595	NPC469765
Remote Similarity	0.6595	NPC469760
Remote Similarity	0.6595	NPC259644
Remote Similarity	0.6595	NPC73952
Remote Similarity	0.6595	NPC469786
Remote Similarity	0.6595	NPC25008
Remote Similarity	0.6595	NPC469763
Remote Similarity	0.6592	NPC2949
Remote Similarity	0.6592	NPC115611
Remote Similarity	0.6592	NPC230002
Remote Similarity	0.6591	NPC198988
Remote Similarity	0.6588	NPC27740
Remote Similarity	0.6582	NPC314919
Remote Similarity	0.6579	NPC17751
Remote Similarity	0.6579	NPC280864
Remote Similarity	0.6578	NPC129721
Remote Similarity	0.6559	NPC70922
Remote Similarity	0.6559	NPC211572
Remote Similarity	0.6559	NPC80597
Remote Similarity	0.6559	NPC212376
Remote Similarity	0.6559	NPC75540
Remote Similarity	0.6557	NPC471957
Remote Similarity	0.6554	NPC325252
Remote Similarity	0.6552	NPC69914
Remote Similarity	0.6543	NPC474880
Remote Similarity	0.6543	NPC293487
Remote Similarity	0.6543	NPC475990
Remote Similarity	0.6543	NPC221786
Remote Similarity	0.6538	NPC159856
Remote Similarity	0.6533	NPC308931
Remote Similarity	0.6533	NPC15102
Remote Similarity	0.6533	NPC99939
Remote Similarity	0.6528	NPC201634
Remote Similarity	0.6512	NPC75999
Remote Similarity	0.6505	NPC200214
Remote Similarity	0.6494	NPC476131
Remote Similarity	0.6492	NPC274229
Remote Similarity	0.6492	NPC195507
Remote Similarity	0.6492	NPC2165
Remote Similarity	0.6491	NPC476322
Remote Similarity	0.6486	NPC33421
Remote Similarity	0.6477	NPC97343
Remote Similarity	0.6477	NPC194411
Remote Similarity	0.6477	NPC474897
Remote Similarity	0.6473	NPC470323
Remote Similarity	0.6467	NPC471402
Remote Similarity	0.6467	NPC297486
Remote Similarity	0.6467	NPC81561
Remote Similarity	0.6467	NPC240136
Remote Similarity	0.6467	NPC21605
Remote Similarity	0.6465	NPC282247
Remote Similarity	0.6458	NPC478183
Remote Similarity	0.6457	NPC22079
Remote Similarity	0.6453	NPC146373
Remote Similarity	0.6453	NPC166424
Remote Similarity	0.6453	NPC245244
Remote Similarity	0.6452	NPC470823
Remote Similarity	0.6444	NPC267078
Remote Similarity	0.6444	NPC935
Remote Similarity	0.6444	NPC88097
Remote Similarity	0.644	NPC247987
Remote Similarity	0.6436	NPC476464
Remote Similarity	0.6436	NPC469785
Remote Similarity	0.6433	NPC290094
Remote Similarity	0.642	NPC475450
Remote Similarity	0.642	NPC256893
Remote Similarity	0.6417	NPC141926
Remote Similarity	0.6416	NPC474357
Remote Similarity	0.6407	NPC148140
Remote Similarity	0.6402	NPC469762
Remote Similarity	0.6392	NPC91895
Remote Similarity	0.639	NPC474180
Remote Similarity	0.639	NPC188821
Remote Similarity	0.6387	NPC253687
Remote Similarity	0.6387	NPC478185
Remote Similarity	0.6383	NPC34844
Remote Similarity	0.6378	NPC297034
Remote Similarity	0.6378	NPC37423
Remote Similarity	0.6378	NPC275305
Remote Similarity	0.6374	NPC476454
Remote Similarity	0.6373	NPC474561
Remote Similarity	0.6373	NPC160105
Remote Similarity	0.6373	NPC49954
Remote Similarity	0.6373	NPC56233
Remote Similarity	0.6364	NPC39092
Remote Similarity	0.6364	NPC216713
Remote Similarity	0.6356	NPC69843
Remote Similarity	0.6355	NPC321708
Remote Similarity	0.6354	NPC311276
Remote Similarity	0.6343	NPC89490
Remote Similarity	0.6341	NPC314058
Remote Similarity	0.6341	NPC316359
Remote Similarity	0.6341	NPC316018

Drug Structure

NPD5642 OpenBabel08211708292D 32 35 0 0 0 0 0 0 0 0999 V2000 -2.6020 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 6.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 6.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 5.0303 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 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 -3.3708 1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 4.7213 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 1.5827 3.3364 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 -1.0154 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 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 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.1340 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 0.7167 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -1.9860 2.3419 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 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 24 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 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 28 2 0 0 0 0 22 25 2 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001256; DNC012786
DrugBank
ChEMBL
IUPHAR/BPS	6896
PharmaGKB
KEGG Drug
PubChem CID	132706
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.24
ALogP	-2.021
MLogP	3.11
XLogP	7.179
HDA	8
HBD	1
Rotatable Bonds	12
TPSA	98.06
RO5 Violation	1