NPASS drugs

Drug Information

Drug ID:	NPD7139
Drug Name:
Molecular Formula:	C28H44N2O23
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](N=C(O)C)[C@H](O)O[C@@H]([C@H]2O)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)N=C(O)C
Standard InCHI:	InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25-,26+,27-,28-/m1/s1
Standard InCHIKey:	KIUKXJAPPMFGSW-DNGZLQJQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7139

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	179
0.1-0.2	2976
0.2-0.3	13830
0.3-0.4	9774
0.4-0.5	3301
0.5-0.6	668
0.6-0.7	153
0.7-0.8	6
0.8-0.85	1
0.85-0.9	2
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
High Similarity	0.87	NPC188453
High Similarity	0.87	NPC42320
Intermediate Similarity	0.8378	NPC305261
Intermediate Similarity	0.766	NPC316807
Intermediate Similarity	0.76	NPC292345
Intermediate Similarity	0.7549	NPC208537
Intermediate Similarity	0.7549	NPC270005
Intermediate Similarity	0.7404	NPC470283
Intermediate Similarity	0.7041	NPC318258
Remote Similarity	0.6923	NPC470284
Remote Similarity	0.6842	NPC137453
Remote Similarity	0.6809	NPC327486
Remote Similarity	0.6809	NPC223174
Remote Similarity	0.6809	NPC327753
Remote Similarity	0.6796	NPC83839
Remote Similarity	0.6786	NPC227622
Remote Similarity	0.6754	NPC475918
Remote Similarity	0.6726	NPC221148
Remote Similarity	0.6702	NPC250619
Remote Similarity	0.6697	NPC330590
Remote Similarity	0.6596	NPC32148
Remote Similarity	0.6569	NPC269318
Remote Similarity	0.6569	NPC173328
Remote Similarity	0.6569	NPC475327
Remote Similarity	0.6569	NPC475667
Remote Similarity	0.6569	NPC238056
Remote Similarity	0.6569	NPC475270
Remote Similarity	0.6569	NPC297768
Remote Similarity	0.6569	NPC476087
Remote Similarity	0.6569	NPC186992
Remote Similarity	0.6569	NPC477347
Remote Similarity	0.6566	NPC477350
Remote Similarity	0.6541	NPC243680
Remote Similarity	0.6541	NPC200788
Remote Similarity	0.6538	NPC125253
Remote Similarity	0.6538	NPC192025
Remote Similarity	0.6538	NPC253975
Remote Similarity	0.6514	NPC315334
Remote Similarity	0.65	NPC476783
Remote Similarity	0.65	NPC476782
Remote Similarity	0.65	NPC476781
Remote Similarity	0.65	NPC216883
Remote Similarity	0.6471	NPC471420
Remote Similarity	0.6444	NPC82931
Remote Similarity	0.6444	NPC210729
Remote Similarity	0.6444	NPC172365
Remote Similarity	0.6442	NPC477332
Remote Similarity	0.6442	NPC472352
Remote Similarity	0.6442	NPC60849
Remote Similarity	0.6436	NPC113745
Remote Similarity	0.6436	NPC475425
Remote Similarity	0.6436	NPC146380
Remote Similarity	0.6436	NPC477325
Remote Similarity	0.6436	NPC477328
Remote Similarity	0.6436	NPC477323
Remote Similarity	0.6436	NPC477329
Remote Similarity	0.6436	NPC109887
Remote Similarity	0.6436	NPC477326
Remote Similarity	0.6436	NPC477330
Remote Similarity	0.6436	NPC281563
Remote Similarity	0.6436	NPC477320
Remote Similarity	0.6429	NPC39266
Remote Similarity	0.6429	NPC169085
Remote Similarity	0.6429	NPC9763
Remote Similarity	0.6429	NPC163812
Remote Similarity	0.6429	NPC225748
Remote Similarity	0.6423	NPC475892
Remote Similarity	0.6422	NPC328646
Remote Similarity	0.6391	NPC145899
Remote Similarity	0.6383	NPC76881
Remote Similarity	0.6383	NPC12040
Remote Similarity	0.6381	NPC476523
Remote Similarity	0.6373	NPC146992
Remote Similarity	0.6373	NPC477346
Remote Similarity	0.6373	NPC294748
Remote Similarity	0.6373	NPC22742
Remote Similarity	0.6373	NPC158302
Remote Similarity	0.6373	NPC477344
Remote Similarity	0.6373	NPC85759
Remote Similarity	0.637	NPC265908
Remote Similarity	0.6355	NPC43850
Remote Similarity	0.6355	NPC123746
Remote Similarity	0.6355	NPC314408
Remote Similarity	0.6355	NPC477060
Remote Similarity	0.6355	NPC314007
Remote Similarity	0.635	NPC475394
Remote Similarity	0.635	NPC475152
Remote Similarity	0.635	NPC475584
Remote Similarity	0.6316	NPC280941
Remote Similarity	0.6316	NPC235772
Remote Similarity	0.6316	NPC75318
Remote Similarity	0.6316	NPC315036
Remote Similarity	0.6311	NPC267592
Remote Similarity	0.6275	NPC150557
Remote Similarity	0.6263	NPC206823
Remote Similarity	0.625	NPC477318
Remote Similarity	0.625	NPC477317
Remote Similarity	0.625	NPC27289
Remote Similarity	0.625	NPC115013
Remote Similarity	0.625	NPC472203
Remote Similarity	0.625	NPC89843
Remote Similarity	0.625	NPC472204
Remote Similarity	0.625	NPC184915
Remote Similarity	0.625	NPC477331
Remote Similarity	0.625	NPC472200
Remote Similarity	0.625	NPC472205
Remote Similarity	0.625	NPC123204
Remote Similarity	0.625	NPC44782
Remote Similarity	0.625	NPC477319
Remote Similarity	0.625	NPC259294
Remote Similarity	0.625	NPC126685
Remote Similarity	0.625	NPC119583
Remote Similarity	0.625	NPC307400
Remote Similarity	0.625	NPC143421
Remote Similarity	0.625	NPC472202
Remote Similarity	0.625	NPC284651
Remote Similarity	0.625	NPC472201
Remote Similarity	0.625	NPC183888
Remote Similarity	0.625	NPC290012
Remote Similarity	0.625	NPC169345
Remote Similarity	0.625	NPC224953
Remote Similarity	0.6241	NPC76999
Remote Similarity	0.6239	NPC176381
Remote Similarity	0.6239	NPC195969
Remote Similarity	0.6224	NPC52268
Remote Similarity	0.6224	NPC53760
Remote Similarity	0.6204	NPC470282
Remote Similarity	0.6186	NPC50228
Remote Similarity	0.6186	NPC97736
Remote Similarity	0.6176	NPC314968
Remote Similarity	0.6176	NPC314772
Remote Similarity	0.617	NPC258690
Remote Similarity	0.617	NPC317651
Remote Similarity	0.6165	NPC119794
Remote Similarity	0.6165	NPC73829
Remote Similarity	0.6134	NPC59589
Remote Similarity	0.6122	NPC285003
Remote Similarity	0.6122	NPC211428
Remote Similarity	0.6122	NPC241265
Remote Similarity	0.6119	NPC477072
Remote Similarity	0.6111	NPC477728
Remote Similarity	0.6111	NPC306838
Remote Similarity	0.6111	NPC313552
Remote Similarity	0.6094	NPC94319
Remote Similarity	0.609	NPC475472
Remote Similarity	0.6069	NPC265699
Remote Similarity	0.6061	NPC315387
Remote Similarity	0.6061	NPC316205
Remote Similarity	0.6058	NPC70574
Remote Similarity	0.6055	NPC214376
Remote Similarity	0.6053	NPC160066
Remote Similarity	0.6047	NPC325750
Remote Similarity	0.6043	NPC162910
Remote Similarity	0.6038	NPC248415
Remote Similarity	0.6027	NPC187497
Remote Similarity	0.6027	NPC113620
Remote Similarity	0.6027	NPC174336
Remote Similarity	0.6027	NPC475599
Remote Similarity	0.6027	NPC100612
Remote Similarity	0.602	NPC67099
Remote Similarity	0.6014	NPC180770
Remote Similarity	0.6014	NPC302276
Remote Similarity	0.5982	NPC475603
Remote Similarity	0.5982	NPC61894
Remote Similarity	0.5981	NPC155670
Remote Similarity	0.5981	NPC95478
Remote Similarity	0.5981	NPC145748
Remote Similarity	0.5962	NPC473984
Remote Similarity	0.5962	NPC98750
Remote Similarity	0.5959	NPC475527
Remote Similarity	0.5957	NPC141669
Remote Similarity	0.5957	NPC298469
Remote Similarity	0.5957	NPC69176
Remote Similarity	0.5957	NPC193579
Remote Similarity	0.5957	NPC284625
Remote Similarity	0.5948	NPC474952
Remote Similarity	0.5946	NPC477729
Remote Similarity	0.5943	NPC271772
Remote Similarity	0.5943	NPC315969
Remote Similarity	0.5943	NPC36927
Remote Similarity	0.5926	NPC227051
Remote Similarity	0.5918	NPC206601
Remote Similarity	0.5915	NPC298067
Remote Similarity	0.5915	NPC214821
Remote Similarity	0.5909	NPC314282
Remote Similarity	0.5897	NPC255175
Remote Similarity	0.5897	NPC471628
Remote Similarity	0.5897	NPC225978
Remote Similarity	0.5897	NPC56298
Remote Similarity	0.5897	NPC271207
Remote Similarity	0.5897	NPC206711
Remote Similarity	0.5888	NPC263058
Remote Similarity	0.5882	NPC318142
Remote Similarity	0.5878	NPC314451
Remote Similarity	0.5878	NPC313333
Remote Similarity	0.5878	NPC313342
Remote Similarity	0.5878	NPC314512
Remote Similarity	0.5859	NPC473985
Remote Similarity	0.5859	NPC313802
Remote Similarity	0.5859	NPC474299

Drug Structure

NPD7139 OpenBabel08211711362D 67 70 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 29 2 3 0 0 0 5 33 1 0 0 0 0 6 30 2 3 0 0 0 6 34 1 0 0 0 0 7 3 1 1 0 0 0 7 11 1 0 0 0 0 7 47 1 0 0 0 0 8 4 1 6 0 0 0 8 12 1 0 0 0 0 8 48 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 6 0 0 0 10 19 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 1 0 0 0 11 18 1 0 0 0 0 11 35 1 6 0 0 0 12 19 1 0 0 0 0 12 36 1 1 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 6 0 0 0 14 21 1 0 0 0 0 14 38 1 1 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 1 0 0 0 16 27 1 0 0 0 0 16 40 1 1 0 0 0 17 28 1 0 0 0 0 17 41 1 6 0 0 0 18 49 1 1 0 0 0 19 50 1 6 0 0 0 20 22 1 0 0 0 0 20 51 1 6 0 0 0 21 23 1 6 0 0 0 21 52 1 0 0 0 0 22 24 1 1 0 0 0 22 53 1 0 0 0 0 23 42 2 0 0 0 0 23 43 1 0 0 0 0 24 44 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 1 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 51 1 6 0 0 0 27 50 1 6 0 0 0 27 52 1 0 0 0 0 28 49 1 1 0 0 0 28 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 43 65 1 0 0 0 0 45 66 1 0 0 0 0 46 67 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003539; DNAP001518
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3084049
ChEBI
CAS Number

Drug Properties

Molecular Weight	776.23
ALogP	-6.9967
MLogP	1.79
XLogP	-6.324
HDA	25
HBD	14
Rotatable Bonds	28
TPSA	406.69
RO5 Violation	3