NPASS drugs

Drug Information

Drug ID:	NPD7890
Drug Name:	APC-2059
Molecular Formula:	C34H46N12O8
Canonical SMILES:	O=C(N1CCN(CC1)C(=NCc1ccc(cc1)NC(=N)N)O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)N1CCN(CC1)C(=NCc1ccc(cc1)NC(=N)N)O
Standard InCHI:	InChI=1S/C34H46N12O8/c35-29(36)41-23-5-1-21(2-6-23)17-39-31(47)43-9-13-45(14-10-43)33(49)53-25-19-51-28-26(20-52-27(25)28)54-34(50)46-15-11-44(12-16-46)32(48)40-18-22-3-7-24(8-4-22)42-30(37)38/h1-8,25-28H,9-20H2,(H,39,47)(H,40,48)(H4,35,36,41)(H4,37,38,42)/t25-,26-,27-,28-/m1/s1
Standard InCHIKey:	SDKLWMXBZVGUHI-BIYDSLDMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7890

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	177
0.1-0.2	1064
0.2-0.3	6317
0.3-0.4	14726
0.4-0.5	6579
0.5-0.6	1884
0.6-0.7	143
0.7-0.8	0
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
Remote Similarity	0.672	NPC475094
Remote Similarity	0.6614	NPC256288
Remote Similarity	0.6579	NPC2933
Remote Similarity	0.6575	NPC85651
Remote Similarity	0.6571	NPC109787
Remote Similarity	0.6562	NPC229484
Remote Similarity	0.6545	NPC259626
Remote Similarity	0.6528	NPC292675
Remote Similarity	0.651	NPC473615
Remote Similarity	0.6444	NPC94167
Remote Similarity	0.6444	NPC172937
Remote Similarity	0.6429	NPC320064
Remote Similarity	0.6417	NPC242269
Remote Similarity	0.6413	NPC472106
Remote Similarity	0.6409	NPC62104
Remote Similarity	0.6409	NPC1390
Remote Similarity	0.6393	NPC472101
Remote Similarity	0.6393	NPC472120
Remote Similarity	0.639	NPC475259
Remote Similarity	0.639	NPC470491
Remote Similarity	0.6374	NPC276085
Remote Similarity	0.6373	NPC307396
Remote Similarity	0.6368	NPC131450
Remote Similarity	0.6368	NPC147298
Remote Similarity	0.6368	NPC182057
Remote Similarity	0.6359	NPC477548
Remote Similarity	0.633	NPC285622
Remote Similarity	0.6327	NPC473298
Remote Similarity	0.6316	NPC14849
Remote Similarity	0.6311	NPC471950
Remote Similarity	0.6311	NPC471945
Remote Similarity	0.6296	NPC328611
Remote Similarity	0.6293	NPC470490
Remote Similarity	0.629	NPC300631
Remote Similarity	0.628	NPC471951
Remote Similarity	0.628	NPC471946
Remote Similarity	0.6279	NPC64216
Remote Similarity	0.6279	NPC287358
Remote Similarity	0.627	NPC210377
Remote Similarity	0.627	NPC5719
Remote Similarity	0.627	NPC217804
Remote Similarity	0.627	NPC22883
Remote Similarity	0.6269	NPC139291
Remote Similarity	0.6269	NPC472110
Remote Similarity	0.6269	NPC472109
Remote Similarity	0.6269	NPC472108
Remote Similarity	0.6264	NPC324850
Remote Similarity	0.6262	NPC470488
Remote Similarity	0.6258	NPC475915
Remote Similarity	0.6257	NPC473329
Remote Similarity	0.625	NPC68650
Remote Similarity	0.625	NPC309531
Remote Similarity	0.625	NPC475359
Remote Similarity	0.625	NPC472102
Remote Similarity	0.625	NPC191817
Remote Similarity	0.6244	NPC254850
Remote Similarity	0.6244	NPC477180
Remote Similarity	0.6244	NPC477178
Remote Similarity	0.6244	NPC477181
Remote Similarity	0.6237	NPC15068
Remote Similarity	0.623	NPC222029
Remote Similarity	0.6227	NPC89987
Remote Similarity	0.6222	NPC66936
Remote Similarity	0.622	NPC320968
Remote Similarity	0.6214	NPC477174
Remote Similarity	0.6214	NPC477173
Remote Similarity	0.6212	NPC276430
Remote Similarity	0.6211	NPC477462
Remote Similarity	0.6203	NPC63040
Remote Similarity	0.6197	NPC174788
Remote Similarity	0.6195	NPC477179
Remote Similarity	0.6193	NPC316405
Remote Similarity	0.618	NPC472100
Remote Similarity	0.6171	NPC158055
Remote Similarity	0.6169	NPC470787
Remote Similarity	0.6169	NPC472540
Remote Similarity	0.6169	NPC472539
Remote Similarity	0.6168	NPC252794
Remote Similarity	0.6168	NPC52254
Remote Similarity	0.6167	NPC318086
Remote Similarity	0.6162	NPC128582
Remote Similarity	0.6161	NPC54744
Remote Similarity	0.6139	NPC472541
Remote Similarity	0.6139	NPC472542
Remote Similarity	0.6139	NPC90967
Remote Similarity	0.6135	NPC225400
Remote Similarity	0.6129	NPC35510
Remote Similarity	0.6129	NPC253667
Remote Similarity	0.6126	NPC248862
Remote Similarity	0.6122	NPC133591
Remote Similarity	0.6114	NPC99043
Remote Similarity	0.6114	NPC218594
Remote Similarity	0.6106	NPC472538
Remote Similarity	0.6106	NPC470786
Remote Similarity	0.6106	NPC471155
Remote Similarity	0.6103	NPC472104
Remote Similarity	0.6099	NPC470902
Remote Similarity	0.6094	NPC472122
Remote Similarity	0.6094	NPC24594
Remote Similarity	0.6091	NPC291759
Remote Similarity	0.6089	NPC264589
Remote Similarity	0.6085	NPC469462
Remote Similarity	0.608	NPC22082
Remote Similarity	0.608	NPC186284
Remote Similarity	0.6077	NPC285192
Remote Similarity	0.6077	NPC270241
Remote Similarity	0.6075	NPC471197
Remote Similarity	0.6073	NPC473743
Remote Similarity	0.6073	NPC473880
Remote Similarity	0.6061	NPC181928
Remote Similarity	0.6057	NPC469560
Remote Similarity	0.6054	NPC24617
Remote Similarity	0.6054	NPC113946
Remote Similarity	0.6047	NPC248601
Remote Similarity	0.6047	NPC471198
Remote Similarity	0.6047	NPC281049
Remote Similarity	0.6042	NPC475097
Remote Similarity	0.6034	NPC471123
Remote Similarity	0.6031	NPC6974
Remote Similarity	0.6028	NPC476114
Remote Similarity	0.6022	NPC471527
Remote Similarity	0.6022	NPC321617
Remote Similarity	0.6022	NPC114806
Remote Similarity	0.6022	NPC7817
Remote Similarity	0.6022	NPC475168
Remote Similarity	0.6022	NPC471122
Remote Similarity	0.602	NPC477159
Remote Similarity	0.6011	NPC113056
Remote Similarity	0.6011	NPC138293
Remote Similarity	0.601	NPC38823
Remote Similarity	0.601	NPC129624
Remote Similarity	0.601	NPC203202
Remote Similarity	0.601	NPC264482
Remote Similarity	0.601	NPC207033
Remote Similarity	0.601	NPC470489
Remote Similarity	0.6009	NPC471663
Remote Similarity	0.6	NPC470971
Remote Similarity	0.6	NPC132636
Remote Similarity	0.6	NPC187827
Remote Similarity	0.6	NPC22689
Remote Similarity	0.6	NPC106118
Remote Similarity	0.6	NPC472105
Remote Similarity	0.6	NPC105055
Remote Similarity	0.5991	NPC478007
Remote Similarity	0.599	NPC139085
Remote Similarity	0.599	NPC177261
Remote Similarity	0.599	NPC476425
Remote Similarity	0.599	NPC214626
Remote Similarity	0.599	NPC251212
Remote Similarity	0.5989	NPC300443
Remote Similarity	0.5979	NPC475420
Remote Similarity	0.5979	NPC471124
Remote Similarity	0.5979	NPC186669
Remote Similarity	0.5978	NPC472103
Remote Similarity	0.5972	NPC82070
Remote Similarity	0.5972	NPC478158
Remote Similarity	0.597	NPC472097
Remote Similarity	0.5969	NPC472118
Remote Similarity	0.5967	NPC212799
Remote Similarity	0.5964	NPC314192
Remote Similarity	0.5961	NPC34717
Remote Similarity	0.5957	NPC282339
Remote Similarity	0.5957	NPC99632
Remote Similarity	0.5957	NPC472117
Remote Similarity	0.5956	NPC122590
Remote Similarity	0.5942	NPC471512
Remote Similarity	0.5941	NPC145754
Remote Similarity	0.5939	NPC159963
Remote Similarity	0.5936	NPC478008
Remote Similarity	0.5936	NPC154478
Remote Similarity	0.5935	NPC474430
Remote Similarity	0.5928	NPC476441
Remote Similarity	0.5926	NPC238945
Remote Similarity	0.5924	NPC117032
Remote Similarity	0.592	NPC469470
Remote Similarity	0.592	NPC240130
Remote Similarity	0.592	NPC469501
Remote Similarity	0.592	NPC61332
Remote Similarity	0.5915	NPC314882
Remote Similarity	0.5914	NPC477157
Remote Similarity	0.5914	NPC477156
Remote Similarity	0.5913	NPC311357
Remote Similarity	0.5909	NPC97584
Remote Similarity	0.5907	NPC478157
Remote Similarity	0.5904	NPC225319
Remote Similarity	0.5904	NPC474058
Remote Similarity	0.5904	NPC73655
Remote Similarity	0.5901	NPC476492
Remote Similarity	0.59	NPC14994
Remote Similarity	0.5896	NPC476687
Remote Similarity	0.5896	NPC476689
Remote Similarity	0.5896	NPC476685
Remote Similarity	0.5894	NPC79129
Remote Similarity	0.5894	NPC81654
Remote Similarity	0.5894	NPC313985
Remote Similarity	0.5894	NPC249150
Remote Similarity	0.5894	NPC195461
Remote Similarity	0.5894	NPC49196
Remote Similarity	0.5893	NPC328683
Remote Similarity	0.5893	NPC283130

Drug Structure

NPD7890 OpenBabel08211712032D 64 69 0 0 1 0 0 0 0 0999 V2000 1.0827 5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 4.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3417 0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2078 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 6.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 4.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2078 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0738 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 4.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4757 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 4.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3417 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0738 0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4135 -1.2728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3814 5.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8059 0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 4.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 6.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8059 1.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6719 0.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 3.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6097 1.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 6.2976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9398 0.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 1.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 0.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 3.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 3.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 0.7272 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 -0.3309 -2.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 4.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 5.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 7.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6719 2.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5379 0.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6719 -0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 7.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9398 -0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 4.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6097 3.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 21 2 0 0 0 0 2 6 2 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 22 2 0 0 0 0 4 8 2 0 0 0 0 4 22 1 0 0 0 0 5 23 2 0 0 0 0 6 23 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 43 1 0 0 0 0 10 14 1 0 0 0 0 10 43 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 51 1 0 0 0 0 20 26 1 0 0 0 0 20 52 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 1 0 0 0 26 28 1 0 0 0 0 26 54 1 1 0 0 0 27 28 1 0 0 0 0 27 52 1 1 0 0 0 28 51 1 1 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 29 41 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 30 42 1 0 0 0 0 31 39 2 3 0 0 0 31 43 1 0 0 0 0 31 47 1 0 0 0 0 32 40 2 3 0 0 0 32 44 1 0 0 0 0 32 48 1 0 0 0 0 33 45 1 0 0 0 0 33 49 2 0 0 0 0 33 53 1 0 0 0 0 34 46 1 0 0 0 0 34 50 2 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 41 61 1 0 0 0 0 42 62 1 0 0 0 0 47 63 1 0 0 0 0 48 64 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013841
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	750.36
ALogP	-2.075
MLogP	3
XLogP	3.026
HDA	20
HBD	8
Rotatable Bonds	20
TPSA	273
RO5 Violation	3