NPASS drugs

Drug Information

Drug ID:	NPD8307
Drug Name:	A-75729
Molecular Formula:	C41H79N3O12
Canonical SMILES:	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C[C@H]([C@H]([C@@H]([C@H]([C@@]1(O)CN(C)C)O)C)N(C)C)C)(C)O
Standard InCHI:	InChI=1S/C41H79N3O12/c1-17-29-41(50,21-42(10)11)34(46)24(4)31(44(14)15)22(2)19-39(8,49)36(56-38-32(45)28(43(12)13)18-23(3)52-38)25(5)33(26(6)37(48)54-29)55-30-20-40(9,51-16)35(47)27(7)53-30/h22-36,38,45-47,49-50H,17-21H2,1-16H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,31-,32-,33+,34-,35+,36-,38+,39+,40-,41-/m1/s1
Standard InCHIKey:	UPKJIYOVZVRAPE-YSPIQUSSSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8307

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	110
0.1-0.2	1311
0.2-0.3	7223
0.3-0.4	12771
0.4-0.5	6475
0.5-0.6	2688
0.6-0.7	283
0.7-0.8	27
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
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	0.92	NPC227622
High Similarity	0.8846	NPC137453
Intermediate Similarity	0.7788	NPC470283
Intermediate Similarity	0.7667	NPC314451
Intermediate Similarity	0.7667	NPC314512
Intermediate Similarity	0.7667	NPC313333
Intermediate Similarity	0.7667	NPC313342
Intermediate Similarity	0.7541	NPC314282
Intermediate Similarity	0.7521	NPC6531
Intermediate Similarity	0.7478	NPC261750
Intermediate Similarity	0.7478	NPC1111
Intermediate Similarity	0.7476	NPC470284
Intermediate Similarity	0.7438	NPC314629
Intermediate Similarity	0.7436	NPC30196
Intermediate Similarity	0.7429	NPC270005
Intermediate Similarity	0.7429	NPC208537
Intermediate Similarity	0.7379	NPC470282
Intermediate Similarity	0.7328	NPC60432
Intermediate Similarity	0.7302	NPC316401
Intermediate Similarity	0.728	NPC315387
Intermediate Similarity	0.728	NPC316205
Intermediate Similarity	0.7212	NPC314364
Intermediate Similarity	0.7184	NPC83839
Intermediate Similarity	0.7154	NPC318445
Intermediate Similarity	0.7154	NPC316133
Intermediate Similarity	0.7071	NPC474003
Intermediate Similarity	0.7054	NPC188453
Intermediate Similarity	0.7054	NPC42320
Intermediate Similarity	0.703	NPC471420
Remote Similarity	0.6967	NPC313802
Remote Similarity	0.6967	NPC67917
Remote Similarity	0.6967	NPC477515
Remote Similarity	0.6967	NPC314268
Remote Similarity	0.6957	NPC471844
Remote Similarity	0.6952	NPC470657
Remote Similarity	0.6923	NPC192025
Remote Similarity	0.6923	NPC125253
Remote Similarity	0.6923	NPC253975
Remote Similarity	0.6887	NPC51662
Remote Similarity	0.6887	NPC31349
Remote Similarity	0.6847	NPC160066
Remote Similarity	0.6833	NPC28224
Remote Similarity	0.6832	NPC150557
Remote Similarity	0.6796	NPC475327
Remote Similarity	0.6796	NPC476087
Remote Similarity	0.6796	NPC297768
Remote Similarity	0.6796	NPC269318
Remote Similarity	0.6796	NPC475667
Remote Similarity	0.6796	NPC186992
Remote Similarity	0.6796	NPC475270
Remote Similarity	0.6796	NPC477347
Remote Similarity	0.6796	NPC173328
Remote Similarity	0.6796	NPC238056
Remote Similarity	0.6762	NPC476523
Remote Similarity	0.6746	NPC315783
Remote Similarity	0.6742	NPC75318
Remote Similarity	0.6692	NPC145899
Remote Similarity	0.6667	NPC320936
Remote Similarity	0.6667	NPC477332
Remote Similarity	0.6667	NPC472352
Remote Similarity	0.6667	NPC56298
Remote Similarity	0.6667	NPC477072
Remote Similarity	0.6667	NPC60849
Remote Similarity	0.6667	NPC475918
Remote Similarity	0.6667	NPC120420
Remote Similarity	0.6667	NPC76999
Remote Similarity	0.6667	NPC471628
Remote Similarity	0.664	NPC305261
Remote Similarity	0.6617	NPC99864
Remote Similarity	0.6615	NPC309249
Remote Similarity	0.6604	NPC277918
Remote Similarity	0.6602	NPC158302
Remote Similarity	0.6602	NPC477346
Remote Similarity	0.6602	NPC22742
Remote Similarity	0.6602	NPC85759
Remote Similarity	0.6602	NPC477344
Remote Similarity	0.6602	NPC294748
Remote Similarity	0.6602	NPC146992
Remote Similarity	0.6593	NPC200788
Remote Similarity	0.6593	NPC243680
Remote Similarity	0.6591	NPC119794
Remote Similarity	0.6591	NPC73829
Remote Similarity	0.6577	NPC469998
Remote Similarity	0.6574	NPC52533
Remote Similarity	0.6571	NPC47135
Remote Similarity	0.6571	NPC248415
Remote Similarity	0.6544	NPC265908
Remote Similarity	0.6538	NPC212106
Remote Similarity	0.6531	NPC241265
Remote Similarity	0.6531	NPC211428
Remote Similarity	0.6531	NPC285003
Remote Similarity	0.6522	NPC475152
Remote Similarity	0.6522	NPC475584
Remote Similarity	0.6522	NPC475394
Remote Similarity	0.6515	NPC475472
Remote Similarity	0.6514	NPC322966
Remote Similarity	0.6514	NPC292345
Remote Similarity	0.6512	NPC474371
Remote Similarity	0.6507	NPC316244
Remote Similarity	0.6505	NPC316807
Remote Similarity	0.65	NPC291228
Remote Similarity	0.65	NPC308096
Remote Similarity	0.65	NPC206823
Remote Similarity	0.6496	NPC82931
Remote Similarity	0.6496	NPC172365
Remote Similarity	0.6496	NPC210729
Remote Similarity	0.6493	NPC280941
Remote Similarity	0.6493	NPC235772
Remote Similarity	0.6481	NPC306838
Remote Similarity	0.6476	NPC27289
Remote Similarity	0.6476	NPC44782
Remote Similarity	0.6476	NPC477319
Remote Similarity	0.6476	NPC307400
Remote Similarity	0.6476	NPC477331
Remote Similarity	0.6476	NPC184915
Remote Similarity	0.6476	NPC472201
Remote Similarity	0.6476	NPC472204
Remote Similarity	0.6476	NPC472203
Remote Similarity	0.6476	NPC224953
Remote Similarity	0.6476	NPC477317
Remote Similarity	0.6476	NPC89843
Remote Similarity	0.6476	NPC126685
Remote Similarity	0.6476	NPC183888
Remote Similarity	0.6476	NPC143421
Remote Similarity	0.6476	NPC472200
Remote Similarity	0.6476	NPC115013
Remote Similarity	0.6476	NPC123204
Remote Similarity	0.6476	NPC472202
Remote Similarity	0.6476	NPC259294
Remote Similarity	0.6476	NPC119583
Remote Similarity	0.6476	NPC290012
Remote Similarity	0.6476	NPC477318
Remote Similarity	0.6476	NPC472205
Remote Similarity	0.6476	NPC169345
Remote Similarity	0.6475	NPC475892
Remote Similarity	0.6475	NPC956
Remote Similarity	0.6435	NPC474952
Remote Similarity	0.6429	NPC97736
Remote Similarity	0.6429	NPC50228
Remote Similarity	0.6417	NPC469826
Remote Similarity	0.64	NPC184550
Remote Similarity	0.64	NPC185419
Remote Similarity	0.6381	NPC267592
Remote Similarity	0.6379	NPC469871
Remote Similarity	0.6379	NPC469870
Remote Similarity	0.6379	NPC315036
Remote Similarity	0.6364	NPC203170
Remote Similarity	0.6357	NPC473477
Remote Similarity	0.6356	NPC221148
Remote Similarity	0.6346	NPC473984
Remote Similarity	0.6343	NPC262050
Remote Similarity	0.6337	NPC163812
Remote Similarity	0.6337	NPC9763
Remote Similarity	0.6337	NPC39266
Remote Similarity	0.6337	NPC169085
Remote Similarity	0.6337	NPC225748
Remote Similarity	0.6333	NPC317534
Remote Similarity	0.633	NPC477728
Remote Similarity	0.6327	NPC477754
Remote Similarity	0.6327	NPC477760
Remote Similarity	0.6327	NPC477758
Remote Similarity	0.6327	NPC477759
Remote Similarity	0.6327	NPC286842
Remote Similarity	0.6327	NPC206601
Remote Similarity	0.6327	NPC477761
Remote Similarity	0.6321	NPC271772
Remote Similarity	0.6321	NPC36927
Remote Similarity	0.6311	NPC470622
Remote Similarity	0.6311	NPC477350
Remote Similarity	0.6299	NPC477237
Remote Similarity	0.6286	NPC318258
Remote Similarity	0.6281	NPC475150
Remote Similarity	0.6279	NPC94319
Remote Similarity	0.627	NPC39485
Remote Similarity	0.627	NPC221196
Remote Similarity	0.6269	NPC139585
Remote Similarity	0.6261	NPC471843
Remote Similarity	0.626	NPC469824
Remote Similarity	0.625	NPC476783
Remote Similarity	0.625	NPC476782
Remote Similarity	0.625	NPC216883
Remote Similarity	0.625	NPC476781
Remote Similarity	0.623	NPC473578
Remote Similarity	0.6224	NPC477752
Remote Similarity	0.6224	NPC477764
Remote Similarity	0.6224	NPC477751
Remote Similarity	0.6224	NPC477756
Remote Similarity	0.6216	NPC470009
Remote Similarity	0.621	NPC157571
Remote Similarity	0.6207	NPC472273
Remote Similarity	0.6202	NPC477238
Remote Similarity	0.6198	NPC126753
Remote Similarity	0.6198	NPC59589
Remote Similarity	0.6198	NPC203974
Remote Similarity	0.6194	NPC313657
Remote Similarity	0.619	NPC315131
Remote Similarity	0.619	NPC98750
Remote Similarity	0.619	NPC315535
Remote Similarity	0.619	NPC477328
Remote Similarity	0.619	NPC477329

Drug Structure

NPD8307 OpenBabel08211713012D 61 63 0 0 1 0 0 0 0 0999 V2000 0.6433 6.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 3.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0765 5.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 3.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 7.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 8.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -3.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -3.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 4.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 4.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 6.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 2.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 3.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 3.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8267 -0.4773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3302 5.3912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7227 2.1215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4377 3.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1819 2.5726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.9091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7227 5.9864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5470 2.8190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7444 4.5312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8267 -1.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0236 2.7166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5839 5.9864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3241 3.5164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6533 1.9091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4377 4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5839 2.1215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5778 4.1116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6533 6.1988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6533 7.8521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 4.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -1.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 7.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 3.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 4.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 1.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 7.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 4.8579 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 3.2933 2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 5.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 2.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -1.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 7.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 3.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 7.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 10 42 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 44 1 0 0 0 0 16 51 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 30 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 22 2 1 1 0 0 0 22 31 1 0 0 0 0 23 3 1 6 0 0 0 23 52 1 0 0 0 0 24 4 1 6 0 0 0 24 31 1 0 0 0 0 24 34 1 0 0 0 0 25 5 1 6 0 0 0 25 33 1 0 0 0 0 25 36 1 0 0 0 0 26 6 1 6 0 0 0 26 33 1 0 0 0 0 26 37 1 0 0 0 0 27 7 1 6 0 0 0 27 35 1 0 0 0 0 27 53 1 0 0 0 0 28 32 1 0 0 0 0 28 43 1 6 0 0 0 29 41 1 1 0 0 0 29 54 1 0 0 0 0 30 53 1 0 0 0 0 30 55 1 1 0 0 0 31 44 1 1 0 0 0 32 38 1 0 0 0 0 32 45 1 1 0 0 0 33 55 1 1 0 0 0 34 41 1 1 0 0 0 34 46 1 0 0 0 0 35 40 1 1 0 0 0 35 47 1 0 0 0 0 36 39 1 1 0 0 0 36 56 1 0 0 0 0 37 48 2 0 0 0 0 37 54 1 0 0 0 0 38 52 1 0 0 0 0 38 56 1 6 0 0 0 39 8 1 6 0 0 0 39 49 1 0 0 0 0 40 9 1 6 0 0 0 40 51 1 0 0 0 0 41 21 1 1 0 0 0 41 50 1 0 0 0 0 45 57 1 0 0 0 0 46 58 1 0 0 0 0 47 59 1 0 0 0 0 49 60 1 0 0 0 0 50 61 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007595
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	805.57
ALogP	-2.5638
MLogP	4.32
XLogP	1.55
HDA	15
HBD	5
Rotatable Bonds	31
TPSA	183.32
RO5 Violation	1