NPASS drugs

Drug Information

Drug ID:	NPD26
Drug Name:	Esomeprazole Magnesium
Molecular Formula:	2C17H18N3O3S.Mg
Canonical SMILES:	COc1ccc2c(c1)[n-]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C.COc1ccc2c(c1)[n-]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C.[Mg+2]
Standard InCHI:	InChI=1S/2C17H18N3O3S.Mg/c21-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h25-8H,9H2,1-4H3;/q2-1;+2/t224-;/m00./s1
Standard InCHIKey:	KWORUUGOSLYAGD-YPPDDXJESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD26

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	694
0.1-0.2	9005
0.2-0.3	6035
0.3-0.4	11105
0.4-0.5	2801
0.5-0.6	1128
0.6-0.7	121
0.7-0.8	1
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	0.7573	NPC316756
Remote Similarity	0.6867	NPC242923
Remote Similarity	0.6842	NPC30540
Remote Similarity	0.6736	NPC308906
Remote Similarity	0.6725	NPC315957
Remote Similarity	0.6693	NPC39092
Remote Similarity	0.6612	NPC187145
Remote Similarity	0.6568	NPC174672
Remote Similarity	0.6533	NPC74382
Remote Similarity	0.6533	NPC206251
Remote Similarity	0.6509	NPC121772
Remote Similarity	0.6498	NPC174758
Remote Similarity	0.6495	NPC285635
Remote Similarity	0.6456	NPC82548
Remote Similarity	0.6452	NPC315822
Remote Similarity	0.6432	NPC224327
Remote Similarity	0.6421	NPC477634
Remote Similarity	0.641	NPC232727
Remote Similarity	0.6402	NPC123976
Remote Similarity	0.6402	NPC167860
Remote Similarity	0.6398	NPC285558
Remote Similarity	0.6393	NPC476518
Remote Similarity	0.6368	NPC176538
Remote Similarity	0.6364	NPC121658
Remote Similarity	0.6364	NPC258773
Remote Similarity	0.6364	NPC14651
Remote Similarity	0.6337	NPC274982
Remote Similarity	0.6327	NPC193267
Remote Similarity	0.6327	NPC17565
Remote Similarity	0.6327	NPC213530
Remote Similarity	0.6318	NPC476465
Remote Similarity	0.6311	NPC12100
Remote Similarity	0.6309	NPC267928
Remote Similarity	0.6284	NPC472067
Remote Similarity	0.6284	NPC472066
Remote Similarity	0.6284	NPC472031
Remote Similarity	0.6275	NPC310118
Remote Similarity	0.6269	NPC472068
Remote Similarity	0.6267	NPC222592
Remote Similarity	0.6267	NPC168486
Remote Similarity	0.6261	NPC111624
Remote Similarity	0.626	NPC56271
Remote Similarity	0.625	NPC84853
Remote Similarity	0.625	NPC287208
Remote Similarity	0.6245	NPC295898
Remote Similarity	0.624	NPC153467
Remote Similarity	0.6239	NPC118776
Remote Similarity	0.6225	NPC65277
Remote Similarity	0.622	NPC141053
Remote Similarity	0.6217	NPC472289
Remote Similarity	0.6215	NPC110151
Remote Similarity	0.6214	NPC471603
Remote Similarity	0.6206	NPC160666
Remote Similarity	0.6197	NPC13880
Remote Similarity	0.6192	NPC476581
Remote Similarity	0.6192	NPC16452
Remote Similarity	0.6192	NPC36229
Remote Similarity	0.619	NPC314954
Remote Similarity	0.619	NPC134079
Remote Similarity	0.619	NPC76748
Remote Similarity	0.618	NPC307963
Remote Similarity	0.6176	NPC478013
Remote Similarity	0.6167	NPC266551
Remote Similarity	0.6167	NPC161887
Remote Similarity	0.6167	NPC219963
Remote Similarity	0.6164	NPC92111
Remote Similarity	0.616	NPC19872
Remote Similarity	0.6154	NPC477806
Remote Similarity	0.6154	NPC477795
Remote Similarity	0.6154	NPC280638
Remote Similarity	0.6154	NPC477796
Remote Similarity	0.6154	NPC477805
Remote Similarity	0.6147	NPC296527
Remote Similarity	0.6138	NPC170114
Remote Similarity	0.6137	NPC195268
Remote Similarity	0.6137	NPC133140
Remote Similarity	0.6126	NPC1527
Remote Similarity	0.6118	NPC187558
Remote Similarity	0.6118	NPC476578
Remote Similarity	0.6118	NPC476582
Remote Similarity	0.6118	NPC4071
Remote Similarity	0.6118	NPC469554
Remote Similarity	0.61	NPC471614
Remote Similarity	0.6098	NPC470549
Remote Similarity	0.6091	NPC177404
Remote Similarity	0.6091	NPC469589
Remote Similarity	0.6087	NPC20249
Remote Similarity	0.6082	NPC296482
Remote Similarity	0.6082	NPC26679
Remote Similarity	0.6082	NPC202768
Remote Similarity	0.6082	NPC53069
Remote Similarity	0.608	NPC17305
Remote Similarity	0.608	NPC60621
Remote Similarity	0.6078	NPC110741
Remote Similarity	0.6067	NPC470586
Remote Similarity	0.6067	NPC31930
Remote Similarity	0.6066	NPC314056
Remote Similarity	0.6059	NPC251090
Remote Similarity	0.6059	NPC242209
Remote Similarity	0.6059	NPC150447
Remote Similarity	0.6055	NPC101543
Remote Similarity	0.6054	NPC171393
Remote Similarity	0.6054	NPC295452
Remote Similarity	0.6043	NPC84478
Remote Similarity	0.6038	NPC477635
Remote Similarity	0.6038	NPC26543
Remote Similarity	0.6038	NPC477630
Remote Similarity	0.6033	NPC472111
Remote Similarity	0.6032	NPC130570
Remote Similarity	0.6025	NPC185782
Remote Similarity	0.6017	NPC476138
Remote Similarity	0.6017	NPC245816
Remote Similarity	0.6017	NPC200836
Remote Similarity	0.6016	NPC96405
Remote Similarity	0.6016	NPC171409
Remote Similarity	0.6016	NPC112206
Remote Similarity	0.6016	NPC316981
Remote Similarity	0.6016	NPC202605
Remote Similarity	0.6015	NPC99891
Remote Similarity	0.6008	NPC313189
Remote Similarity	0.6	NPC176127
Remote Similarity	0.6	NPC290689
Remote Similarity	0.5992	NPC165349
Remote Similarity	0.5992	NPC329708
Remote Similarity	0.5992	NPC118832
Remote Similarity	0.5992	NPC162530
Remote Similarity	0.5992	NPC274291
Remote Similarity	0.5992	NPC47059
Remote Similarity	0.5992	NPC264166
Remote Similarity	0.5985	NPC295228
Remote Similarity	0.5984	NPC473513
Remote Similarity	0.5983	NPC287437
Remote Similarity	0.5978	NPC41982
Remote Similarity	0.5977	NPC469792
Remote Similarity	0.5976	NPC477533
Remote Similarity	0.5976	NPC208284
Remote Similarity	0.5971	NPC478011
Remote Similarity	0.5971	NPC478012
Remote Similarity	0.5968	NPC122436
Remote Similarity	0.5951	NPC477633
Remote Similarity	0.5951	NPC264176
Remote Similarity	0.595	NPC53144
Remote Similarity	0.595	NPC475774
Remote Similarity	0.595	NPC314176
Remote Similarity	0.5943	NPC135549
Remote Similarity	0.5939	NPC101350
Remote Similarity	0.5936	NPC250178
Remote Similarity	0.5935	NPC11464
Remote Similarity	0.5935	NPC113369
Remote Similarity	0.5927	NPC266931
Remote Similarity	0.5913	NPC128115
Remote Similarity	0.5909	NPC211813
Remote Similarity	0.5907	NPC226202
Remote Similarity	0.5905	NPC284559
Remote Similarity	0.5902	NPC470164
Remote Similarity	0.5902	NPC323345
Remote Similarity	0.5901	NPC25899
Remote Similarity	0.59	NPC235685
Remote Similarity	0.5896	NPC173080
Remote Similarity	0.5892	NPC234197
Remote Similarity	0.5892	NPC477019
Remote Similarity	0.589	NPC36168
Remote Similarity	0.589	NPC26872
Remote Similarity	0.5887	NPC472098
Remote Similarity	0.5887	NPC477891
Remote Similarity	0.5885	NPC164664
Remote Similarity	0.5885	NPC223427
Remote Similarity	0.5882	NPC26850
Remote Similarity	0.588	NPC470799
Remote Similarity	0.588	NPC8022
Remote Similarity	0.5875	NPC66777
Remote Similarity	0.5875	NPC471762
Remote Similarity	0.5872	NPC32771
Remote Similarity	0.587	NPC5145
Remote Similarity	0.5868	NPC469308
Remote Similarity	0.5863	NPC471080
Remote Similarity	0.5863	NPC469592
Remote Similarity	0.5861	NPC475070
Remote Similarity	0.5859	NPC227908
Remote Similarity	0.5859	NPC2497
Remote Similarity	0.5858	NPC194967
Remote Similarity	0.5851	NPC18487
Remote Similarity	0.5846	NPC470889
Remote Similarity	0.584	NPC106937
Remote Similarity	0.584	NPC198673
Remote Similarity	0.5837	NPC157931
Remote Similarity	0.5833	NPC77555
Remote Similarity	0.5833	NPC469594
Remote Similarity	0.583	NPC260434
Remote Similarity	0.5826	NPC329747
Remote Similarity	0.582	NPC162484
Remote Similarity	0.5819	NPC470474
Remote Similarity	0.5817	NPC152768
Remote Similarity	0.5817	NPC148183
Remote Similarity	0.581	NPC136924
Remote Similarity	0.5809	NPC168911
Remote Similarity	0.5806	NPC85273
Remote Similarity	0.5805	NPC477418
Remote Similarity	0.5805	NPC477420
Remote Similarity	0.5804	NPC46970

Drug Structure

NPD26 OpenBabel08201723032D 49 52 0 0 0 0 0 0 0 0999 V2000 11.1369 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7738 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6369 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9078 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0418 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0418 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6369 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1369 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6369 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9078 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1758 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1758 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6369 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6369 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6369 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2247 -3.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2247 -4.7731 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 15.1369 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7738 -4.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6369 -3.9641 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -3.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -4.7731 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -4.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.9641 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 0.4295 -1.8452 0.0000 Mg 0 2 0 0 0 15 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 24 21 2 1 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 36 2 0 0 0 0 31 38 1 0 0 0 0 32 34 1 0 0 0 0 32 42 2 0 0 0 0 33 39 1 0 0 0 0 33 48 1 0 0 0 0 34 40 2 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 46 1 0 0 0 0 37 38 2 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 42 1 0 0 0 0 40 47 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 41 48 1 0 0 0 0 48 45 2 1 0 0 0 M CHG 3 20 -1 44 -1 49 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	712.20
ALogP
MLogP	3.55
XLogP	-1.026
HDA	12
HBD	0
Rotatable Bonds	18
TPSA	158.92
RO5 Violation	1