NPASS drugs

Drug Information

Drug ID:	NPD8087
Drug Name:	PA-2794
Molecular Formula:	C37H70N2O12
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(C)O)O)C)N)C)(C)O
Standard InCHI:	InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
Standard InCHIKey:	XCLJRCAJSCMIND-JCTYMORFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8087

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	95
0.1-0.2	1212
0.2-0.3	7870
0.3-0.4	12775
0.4-0.5	6346
0.5-0.6	2342
0.6-0.7	215
0.7-0.8	33
0.8-0.85	0
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	0.8932	NPC227622
High Similarity	0.8598	NPC137453
Intermediate Similarity	0.7843	NPC470282
Intermediate Similarity	0.7647	NPC83839
Intermediate Similarity	0.757	NPC470283
Intermediate Similarity	0.748	NPC314512
Intermediate Similarity	0.748	NPC313333
Intermediate Similarity	0.748	NPC314451
Intermediate Similarity	0.748	NPC313342
Intermediate Similarity	0.7379	NPC125253
Intermediate Similarity	0.7379	NPC192025
Intermediate Similarity	0.7379	NPC253975
Intermediate Similarity	0.736	NPC314282
Intermediate Similarity	0.7355	NPC477515
Intermediate Similarity	0.7355	NPC67917
Intermediate Similarity	0.7355	NPC313802
Intermediate Similarity	0.7355	NPC314268
Intermediate Similarity	0.7333	NPC6531
Intermediate Similarity	0.7288	NPC261750
Intermediate Similarity	0.7288	NPC1111
Intermediate Similarity	0.7273	NPC160066
Intermediate Similarity	0.7264	NPC470284
Intermediate Similarity	0.7258	NPC314629
Intermediate Similarity	0.725	NPC30196
Intermediate Similarity	0.7222	NPC270005
Intermediate Similarity	0.7222	NPC208537
Intermediate Similarity	0.7143	NPC60432
Intermediate Similarity	0.7132	NPC316401
Intermediate Similarity	0.712	NPC315783
Intermediate Similarity	0.7115	NPC320936
Intermediate Similarity	0.7109	NPC316205
Intermediate Similarity	0.7109	NPC315387
Intermediate Similarity	0.708	NPC471628
Intermediate Similarity	0.708	NPC56298
Intermediate Similarity	0.7009	NPC314364
Remote Similarity	0.6984	NPC316133
Remote Similarity	0.6984	NPC318445
Remote Similarity	0.6916	NPC306838
Remote Similarity	0.687	NPC188453
Remote Similarity	0.687	NPC42320
Remote Similarity	0.6863	NPC474003
Remote Similarity	0.6827	NPC471420
Remote Similarity	0.6783	NPC315036
Remote Similarity	0.6762	NPC271772
Remote Similarity	0.6762	NPC36927
Remote Similarity	0.6759	NPC470657
Remote Similarity	0.6731	NPC318258
Remote Similarity	0.6723	NPC317534
Remote Similarity	0.6712	NPC316244
Remote Similarity	0.6697	NPC51662
Remote Similarity	0.6697	NPC31349
Remote Similarity	0.6667	NPC477237
Remote Similarity	0.6667	NPC28224
Remote Similarity	0.664	NPC39485
Remote Similarity	0.664	NPC221196
Remote Similarity	0.6639	NPC471844
Remote Similarity	0.6635	NPC98750
Remote Similarity	0.6635	NPC150557
Remote Similarity	0.661	NPC221148
Remote Similarity	0.6604	NPC186992
Remote Similarity	0.6604	NPC477347
Remote Similarity	0.6604	NPC238056
Remote Similarity	0.6604	NPC269318
Remote Similarity	0.6604	NPC475667
Remote Similarity	0.6604	NPC475270
Remote Similarity	0.6604	NPC475327
Remote Similarity	0.6604	NPC476087
Remote Similarity	0.6604	NPC173328
Remote Similarity	0.6604	NPC297768
Remote Similarity	0.6593	NPC75318
Remote Similarity	0.6574	NPC476523
Remote Similarity	0.6571	NPC70574
Remote Similarity	0.6567	NPC262050
Remote Similarity	0.6562	NPC477238
Remote Similarity	0.6544	NPC145899
Remote Similarity	0.6542	NPC165119
Remote Similarity	0.6541	NPC313657
Remote Similarity	0.6519	NPC76999
Remote Similarity	0.6519	NPC120420
Remote Similarity	0.6519	NPC477072
Remote Similarity	0.6512	NPC94319
Remote Similarity	0.65	NPC475918
Remote Similarity	0.6484	NPC305261
Remote Similarity	0.6481	NPC477332
Remote Similarity	0.6481	NPC60849
Remote Similarity	0.6481	NPC472352
Remote Similarity	0.6471	NPC99864
Remote Similarity	0.6449	NPC200788
Remote Similarity	0.6449	NPC243680
Remote Similarity	0.6444	NPC119794
Remote Similarity	0.6444	NPC73829
Remote Similarity	0.6444	NPC314361
Remote Similarity	0.6415	NPC477344
Remote Similarity	0.6415	NPC22742
Remote Similarity	0.6415	NPC294748
Remote Similarity	0.6415	NPC477346
Remote Similarity	0.6415	NPC158302
Remote Similarity	0.6415	NPC85759
Remote Similarity	0.6415	NPC146992
Remote Similarity	0.6404	NPC469998
Remote Similarity	0.6403	NPC265908
Remote Similarity	0.6389	NPC47135
Remote Similarity	0.6389	NPC248415
Remote Similarity	0.6383	NPC475394
Remote Similarity	0.6383	NPC475152
Remote Similarity	0.6383	NPC475584
Remote Similarity	0.6371	NPC34977
Remote Similarity	0.6371	NPC246399
Remote Similarity	0.637	NPC475472
Remote Similarity	0.6357	NPC172365
Remote Similarity	0.6357	NPC82931
Remote Similarity	0.6357	NPC210729
Remote Similarity	0.635	NPC235772
Remote Similarity	0.635	NPC280941
Remote Similarity	0.6343	NPC309249
Remote Similarity	0.6339	NPC292345
Remote Similarity	0.6338	NPC475892
Remote Similarity	0.6337	NPC241265
Remote Similarity	0.6337	NPC211428
Remote Similarity	0.6337	NPC285003
Remote Similarity	0.6321	NPC316807
Remote Similarity	0.6311	NPC308096
Remote Similarity	0.6311	NPC291228
Remote Similarity	0.6311	NPC206823
Remote Similarity	0.6296	NPC27289
Remote Similarity	0.6296	NPC472201
Remote Similarity	0.6296	NPC184915
Remote Similarity	0.6296	NPC224953
Remote Similarity	0.6296	NPC143421
Remote Similarity	0.6296	NPC126685
Remote Similarity	0.6296	NPC290012
Remote Similarity	0.6296	NPC44782
Remote Similarity	0.6296	NPC472204
Remote Similarity	0.6296	NPC89843
Remote Similarity	0.6296	NPC477319
Remote Similarity	0.6296	NPC472200
Remote Similarity	0.6296	NPC169345
Remote Similarity	0.6296	NPC307400
Remote Similarity	0.6296	NPC123204
Remote Similarity	0.6296	NPC477331
Remote Similarity	0.6296	NPC477318
Remote Similarity	0.6296	NPC472205
Remote Similarity	0.6296	NPC259294
Remote Similarity	0.6296	NPC477317
Remote Similarity	0.6296	NPC472203
Remote Similarity	0.6296	NPC472202
Remote Similarity	0.6296	NPC119583
Remote Similarity	0.6296	NPC183888
Remote Similarity	0.6296	NPC115013
Remote Similarity	0.629	NPC57436
Remote Similarity	0.629	NPC121479
Remote Similarity	0.6288	NPC477518
Remote Similarity	0.6283	NPC477729
Remote Similarity	0.6273	NPC277918
Remote Similarity	0.6271	NPC474952
Remote Similarity	0.6269	NPC212106
Remote Similarity	0.6262	NPC83248
Remote Similarity	0.6262	NPC100204
Remote Similarity	0.626	NPC471262
Remote Similarity	0.626	NPC469826
Remote Similarity	0.625	NPC123746
Remote Similarity	0.625	NPC43850
Remote Similarity	0.625	NPC314408
Remote Similarity	0.625	NPC477060
Remote Similarity	0.625	NPC52533
Remote Similarity	0.625	NPC314007
Remote Similarity	0.625	NPC316249
Remote Similarity	0.6241	NPC474371
Remote Similarity	0.6238	NPC50228
Remote Similarity	0.6238	NPC97736
Remote Similarity	0.6224	NPC956
Remote Similarity	0.6218	NPC469870
Remote Similarity	0.6218	NPC469871
Remote Similarity	0.6214	NPC185419
Remote Similarity	0.6214	NPC184550
Remote Similarity	0.6204	NPC267592
Remote Similarity	0.6195	NPC322966
Remote Similarity	0.6168	NPC473984
Remote Similarity	0.6161	NPC313552
Remote Similarity	0.6161	NPC477728
Remote Similarity	0.616	NPC470622
Remote Similarity	0.6154	NPC163812
Remote Similarity	0.6154	NPC169085
Remote Similarity	0.6154	NPC39266
Remote Similarity	0.6154	NPC9763
Remote Similarity	0.6154	NPC225748
Remote Similarity	0.614	NPC176381
Remote Similarity	0.614	NPC195969
Remote Similarity	0.6139	NPC477761
Remote Similarity	0.6139	NPC206601
Remote Similarity	0.6139	NPC477754
Remote Similarity	0.6139	NPC477758
Remote Similarity	0.6139	NPC477759
Remote Similarity	0.6139	NPC477760
Remote Similarity	0.6139	NPC286842
Remote Similarity	0.6132	NPC477350
Remote Similarity	0.6131	NPC139585
Remote Similarity	0.6129	NPC475150
Remote Similarity	0.6119	NPC471263
Remote Similarity	0.6111	NPC469824

Drug Structure

NPD8087 OpenBabel08211712042D 58 60 0 0 1 0 0 0 0 0999 V2000 0.6522 7.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 3.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 6.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 3.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 5.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 7.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -3.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -3.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 6.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 3.6261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8381 -0.4839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3763 5.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7327 2.1508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4438 3.6261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6273 4.1684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7327 6.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5822 2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7962 4.5939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8381 -1.4516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0239 2.7542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6197 6.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3839 3.5651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6762 1.9355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4438 4.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.4839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6197 2.1508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2397 2.6081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6762 6.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7396 4.8092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -1.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 6.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 3.9186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 4.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 1.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 7.1226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 2.4639 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 2.7264 3.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 5.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 2.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 5.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 4.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -2.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 7.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 4.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 0.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 7.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 11 39 1 0 0 0 0 12 39 1 0 0 0 0 13 46 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 26 1 0 0 0 0 17 36 1 0 0 0 0 18 2 1 1 0 0 0 18 27 1 0 0 0 0 19 3 1 6 0 0 0 19 47 1 0 0 0 0 20 4 1 6 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 21 5 1 6 0 0 0 21 29 1 0 0 0 0 21 32 1 0 0 0 0 22 6 1 6 0 0 0 22 29 1 0 0 0 0 22 33 1 0 0 0 0 23 7 1 1 0 0 0 23 31 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 39 1 6 0 0 0 25 37 1 1 0 0 0 25 49 1 0 0 0 0 26 48 1 0 0 0 0 26 50 1 6 0 0 0 27 38 1 6 0 0 0 28 34 1 0 0 0 0 28 40 1 1 0 0 0 29 50 1 1 0 0 0 30 37 1 1 0 0 0 30 41 1 0 0 0 0 31 36 1 6 0 0 0 31 42 1 0 0 0 0 32 35 1 1 0 0 0 32 51 1 0 0 0 0 33 43 2 0 0 0 0 33 49 1 0 0 0 0 34 47 1 0 0 0 0 34 51 1 6 0 0 0 35 8 1 1 0 0 0 35 44 1 0 0 0 0 36 9 1 1 0 0 0 36 46 1 0 0 0 0 37 10 1 1 0 0 0 37 45 1 0 0 0 0 38 52 1 0 0 0 0 38 53 1 0 0 0 0 40 54 1 0 0 0 0 41 55 1 0 0 0 0 42 56 1 0 0 0 0 44 57 1 0 0 0 0 45 58 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013175
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	734.49
ALogP	-3.3214
MLogP	3.99
XLogP	1.491
HDA	14
HBD	6
Rotatable Bonds	26
TPSA	202.86
RO5 Violation	2