NPASS drugs

Drug Information

Drug ID:	NPD6456
Drug Name:	ED-110
Molecular Formula:	C26H21N3O9
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1c2c(O)cccc2c2c1c1[nH]c3c(c1c1c2C(=O)N=C1O)cccc3O
Standard InCHI:	InChI=1S/C26H21N3O9/c30-7-12-21(33)22(34)23(35)26(38-12)29-19-9(4-2-6-11(19)32)14-16-15(24(36)28-25(16)37)13-8-3-1-5-10(31)17(8)27-18(13)20(14)29/h1-6,12,21-23,26-27,30-35H,7H2,(H,28,36,37)/t12-,21-,22+,23-,26-/m1/s1
Standard InCHIKey:	BSQFHYQBCYIAKE-RJZBGXQMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6456

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	411
0.1-0.2	1833
0.2-0.3	8020
0.3-0.4	6690
0.4-0.5	10658
0.5-0.6	2181
0.6-0.7	1013
0.7-0.8	76
0.8-0.85	6
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	0.9103	NPC107836
High Similarity	0.8659	NPC1203
Intermediate Similarity	0.8438	NPC45048
Intermediate Similarity	0.8398	NPC279589
Intermediate Similarity	0.8299	NPC472207
Intermediate Similarity	0.8201	NPC132329
Intermediate Similarity	0.8163	NPC160898
Intermediate Similarity	0.8106	NPC472842
Intermediate Similarity	0.7906	NPC31700
Intermediate Similarity	0.7852	NPC472846
Intermediate Similarity	0.7843	NPC472843
Intermediate Similarity	0.7692	NPC39370
Intermediate Similarity	0.7654	NPC313884
Intermediate Similarity	0.7654	NPC98371
Intermediate Similarity	0.7642	NPC474701
Intermediate Similarity	0.7621	NPC263937
Intermediate Similarity	0.7621	NPC94428
Intermediate Similarity	0.7611	NPC473186
Intermediate Similarity	0.7583	NPC293151
Intermediate Similarity	0.7541	NPC51388
Intermediate Similarity	0.754	NPC475844
Intermediate Similarity	0.75	NPC227824
Intermediate Similarity	0.749	NPC294620
Intermediate Similarity	0.746	NPC472844
Intermediate Similarity	0.7448	NPC294375
Intermediate Similarity	0.7444	NPC472845
Intermediate Similarity	0.7442	NPC473800
Intermediate Similarity	0.7426	NPC283117
Intermediate Similarity	0.7418	NPC132642
Intermediate Similarity	0.7375	NPC473188
Intermediate Similarity	0.7355	NPC118228
Intermediate Similarity	0.7339	NPC202503
Intermediate Similarity	0.7311	NPC89549
Intermediate Similarity	0.7305	NPC473312
Intermediate Similarity	0.7295	NPC314552
Intermediate Similarity	0.7291	NPC474688
Intermediate Similarity	0.728	NPC274640
Intermediate Similarity	0.7241	NPC67401
Intermediate Similarity	0.7231	NPC9894
Intermediate Similarity	0.7228	NPC152620
Intermediate Similarity	0.7212	NPC478009
Intermediate Similarity	0.7212	NPC478010
Intermediate Similarity	0.7208	NPC478006
Intermediate Similarity	0.7197	NPC53534
Intermediate Similarity	0.7195	NPC264285
Intermediate Similarity	0.7192	NPC218388
Intermediate Similarity	0.7179	NPC195314
Intermediate Similarity	0.7171	NPC473185
Intermediate Similarity	0.717	NPC258048
Intermediate Similarity	0.7165	NPC329631
Intermediate Similarity	0.716	NPC179287
Intermediate Similarity	0.7149	NPC144452
Intermediate Similarity	0.7148	NPC189079
Intermediate Similarity	0.7148	NPC473183
Intermediate Similarity	0.7137	NPC225279
Intermediate Similarity	0.7137	NPC165964
Intermediate Similarity	0.7131	NPC94157
Intermediate Similarity	0.7126	NPC184408
Intermediate Similarity	0.7119	NPC5145
Intermediate Similarity	0.7115	NPC208522
Intermediate Similarity	0.7111	NPC315467
Intermediate Similarity	0.7109	NPC57453
Intermediate Similarity	0.7085	NPC312645
Intermediate Similarity	0.7085	NPC472285
Intermediate Similarity	0.7082	NPC15801
Intermediate Similarity	0.708	NPC16352
Intermediate Similarity	0.707	NPC325976
Intermediate Similarity	0.707	NPC473184
Intermediate Similarity	0.7066	NPC244741
Intermediate Similarity	0.7061	NPC471891
Intermediate Similarity	0.7059	NPC207686
Intermediate Similarity	0.705	NPC78609
Intermediate Similarity	0.7047	NPC326363
Intermediate Similarity	0.7045	NPC133609
Intermediate Similarity	0.7043	NPC477549
Intermediate Similarity	0.7041	NPC475746
Intermediate Similarity	0.7031	NPC473182
Intermediate Similarity	0.7023	NPC178858
Intermediate Similarity	0.702	NPC476451
Intermediate Similarity	0.7008	NPC26543
Intermediate Similarity	0.7008	NPC33949
Intermediate Similarity	0.7003	NPC207620
Intermediate Similarity	0.7	NPC276657
Intermediate Similarity	0.7	NPC81175
Remote Similarity	0.6996	NPC270918
Remote Similarity	0.6996	NPC470018
Remote Similarity	0.6992	NPC473180
Remote Similarity	0.6992	NPC244543
Remote Similarity	0.6988	NPC41679
Remote Similarity	0.6979	NPC169716
Remote Similarity	0.6977	NPC473187
Remote Similarity	0.6974	NPC132385
Remote Similarity	0.6971	NPC101312
Remote Similarity	0.6964	NPC89508
Remote Similarity	0.6964	NPC39500
Remote Similarity	0.6964	NPC250448
Remote Similarity	0.6957	NPC478011
Remote Similarity	0.6957	NPC478012
Remote Similarity	0.6953	NPC477112
Remote Similarity	0.6951	NPC187501
Remote Similarity	0.6947	NPC291609
Remote Similarity	0.6935	NPC148889
Remote Similarity	0.6931	NPC314176
Remote Similarity	0.6929	NPC227908
Remote Similarity	0.6929	NPC314882
Remote Similarity	0.6929	NPC131273
Remote Similarity	0.6929	NPC473441
Remote Similarity	0.6926	NPC49547
Remote Similarity	0.6926	NPC185197
Remote Similarity	0.6926	NPC191489
Remote Similarity	0.6926	NPC469554
Remote Similarity	0.6923	NPC470784
Remote Similarity	0.6917	NPC205372
Remote Similarity	0.6914	NPC470500
Remote Similarity	0.6911	NPC199667
Remote Similarity	0.6908	NPC322064
Remote Similarity	0.6908	NPC124300
Remote Similarity	0.6908	NPC8022
Remote Similarity	0.6908	NPC470799
Remote Similarity	0.6906	NPC237901
Remote Similarity	0.6906	NPC195788
Remote Similarity	0.6894	NPC310618
Remote Similarity	0.6894	NPC58209
Remote Similarity	0.6892	NPC473179
Remote Similarity	0.6892	NPC208084
Remote Similarity	0.6886	NPC88923
Remote Similarity	0.6886	NPC100734
Remote Similarity	0.6886	NPC315634
Remote Similarity	0.6886	NPC314056
Remote Similarity	0.6885	NPC184680
Remote Similarity	0.6885	NPC285343
Remote Similarity	0.6877	NPC472589
Remote Similarity	0.6875	NPC194740
Remote Similarity	0.6875	NPC253580
Remote Similarity	0.6875	NPC192315
Remote Similarity	0.6873	NPC182222
Remote Similarity	0.6872	NPC165599
Remote Similarity	0.687	NPC473181
Remote Similarity	0.6868	NPC260909
Remote Similarity	0.6866	NPC472588
Remote Similarity	0.686	NPC54803
Remote Similarity	0.686	NPC321592
Remote Similarity	0.6858	NPC473565
Remote Similarity	0.6858	NPC470785
Remote Similarity	0.6856	NPC472434
Remote Similarity	0.685	NPC229893
Remote Similarity	0.6846	NPC476167
Remote Similarity	0.6842	NPC124086
Remote Similarity	0.684	NPC478080
Remote Similarity	0.684	NPC469928
Remote Similarity	0.6836	NPC470126
Remote Similarity	0.6836	NPC74575
Remote Similarity	0.6832	NPC471583
Remote Similarity	0.6832	NPC471782
Remote Similarity	0.6832	NPC477861
Remote Similarity	0.6827	NPC129897
Remote Similarity	0.6827	NPC284685
Remote Similarity	0.6824	NPC476818
Remote Similarity	0.6822	NPC475253
Remote Similarity	0.682	NPC6786
Remote Similarity	0.682	NPC28945
Remote Similarity	0.6818	NPC160100
Remote Similarity	0.6815	NPC23294
Remote Similarity	0.6813	NPC246658
Remote Similarity	0.6812	NPC478013
Remote Similarity	0.6812	NPC117980
Remote Similarity	0.6812	NPC470900
Remote Similarity	0.6805	NPC131887
Remote Similarity	0.6805	NPC472284
Remote Similarity	0.6798	NPC14686
Remote Similarity	0.6797	NPC24370
Remote Similarity	0.6797	NPC319232
Remote Similarity	0.6794	NPC82472
Remote Similarity	0.6794	NPC278540
Remote Similarity	0.6794	NPC131486
Remote Similarity	0.6792	NPC284141
Remote Similarity	0.6792	NPC315499
Remote Similarity	0.6791	NPC181081
Remote Similarity	0.6789	NPC53344
Remote Similarity	0.6787	NPC26679
Remote Similarity	0.6786	NPC469594
Remote Similarity	0.6783	NPC471634
Remote Similarity	0.6783	NPC95240
Remote Similarity	0.6783	NPC473806
Remote Similarity	0.6783	NPC322135
Remote Similarity	0.6783	NPC223409
Remote Similarity	0.6779	NPC63971
Remote Similarity	0.6779	NPC91868
Remote Similarity	0.6779	NPC270515
Remote Similarity	0.6776	NPC314648
Remote Similarity	0.6774	NPC303951
Remote Similarity	0.6773	NPC477110
Remote Similarity	0.6772	NPC280799
Remote Similarity	0.6769	NPC323752
Remote Similarity	0.6769	NPC70155
Remote Similarity	0.6769	NPC220852
Remote Similarity	0.6768	NPC475816
Remote Similarity	0.6765	NPC115282
Remote Similarity	0.6765	NPC472436
Remote Similarity	0.6762	NPC476073

Drug Structure

NPD6456 OpenBabel08211710072D 46 52 0 0 1 0 0 0 0 0999 V2000 1.1863 -3.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 2.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -3.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 3.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -2.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -2.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -0.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8607 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 0.5428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3569 1.5071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3650 1.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6172 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 0.9643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1859 -0.9222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 0.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 1.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 3.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6621 0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 2.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 1.7911 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 0.3199 -0.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 -0.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -2.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 3.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 1.0856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 2.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 3.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 -1.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 17 2 0 0 0 0 9 14 1 0 0 0 0 9 19 2 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 7 1 6 0 0 0 12 21 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 1 0 0 0 22 23 1 0 0 0 0 22 34 1 6 0 0 0 23 26 1 0 0 0 0 23 35 1 1 0 0 0 24 28 2 0 0 0 0 24 36 1 0 0 0 0 25 28 1 0 0 0 0 25 37 2 0 0 0 0 26 29 1 6 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006204
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	519.13
ALogP	-4.2322
MLogP	3
XLogP	0.503
HDA	10
HBD	8
Rotatable Bonds	9
TPSA	200.99
RO5 Violation	1