NPASS drugs

Drug Information

Drug ID:	NPD8156
Drug Name:	TJN-220
Molecular Formula:	C39H44N2O6
Canonical SMILES:	CCOc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C
Standard InCHI:	InChI=1S/C39H44N2O6/c1-7-45-38-36(44-6)22-27-15-17-41(3)31-19-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)18-30-29-23-35(47-39(38)37(27)31)33(43-5)21-26(29)14-16-40(30)2/h8-13,20-23,30-31H,7,14-19H2,1-6H3/t30-,31-/m0/s1
Standard InCHIKey:	VNBSKOLSTYLJBG-CONSDPRKSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8156

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	302
0.1-0.2	1281
0.2-0.3	5016
0.3-0.4	8038
0.4-0.5	3686
0.5-0.6	7065
0.6-0.7	4678
0.7-0.8	583
0.8-0.85	126
0.85-0.9	35
0.9-0.95	36
0.95-1	44

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	0.9937	NPC198498
High Similarity	0.9937	NPC227060
High Similarity	0.9937	NPC63646
High Similarity	0.9937	NPC10908
High Similarity	0.9937	NPC76682
High Similarity	0.9937	NPC276890
High Similarity	0.9937	NPC317439
High Similarity	0.9937	NPC317145
High Similarity	0.9937	NPC115284
High Similarity	0.9874	NPC12424
High Similarity	0.9874	NPC129518
High Similarity	0.9874	NPC251580
High Similarity	0.9874	NPC41376
High Similarity	0.9752	NPC293093
High Similarity	0.9632	NPC243454
High Similarity	0.9632	NPC475479
High Similarity	0.9573	NPC239584
High Similarity	0.9515	NPC73492
High Similarity	0.9515	NPC251735
High Similarity	0.9515	NPC223690
High Similarity	0.9515	NPC104196
High Similarity	0.9515	NPC222661
High Similarity	0.9515	NPC271013
High Similarity	0.9515	NPC311973
High Similarity	0.9515	NPC15414
High Similarity	0.9515	NPC181796
High Similarity	0.9515	NPC7715
High Similarity	0.9515	NPC279228
High Similarity	0.9515	NPC328155
High Similarity	0.9515	NPC49075
High Similarity	0.9515	NPC239824
High Similarity	0.9515	NPC290582
High Similarity	0.9515	NPC185639
High Similarity	0.9515	NPC90998
High Similarity	0.9515	NPC42663
High Similarity	0.9515	NPC299990
High Similarity	0.9515	NPC229373
High Similarity	0.9515	NPC54654
High Similarity	0.9515	NPC285931
High Similarity	0.9515	NPC290005
High Similarity	0.9515	NPC217748
High Similarity	0.9515	NPC8836
High Similarity	0.9515	NPC182052
High Similarity	0.9515	NPC258657
High Similarity	0.9458	NPC167116
High Similarity	0.9458	NPC274716
High Similarity	0.9458	NPC254441
High Similarity	0.9455	NPC286119
High Similarity	0.9401	NPC16357
High Similarity	0.9401	NPC95426
High Similarity	0.9401	NPC302245
High Similarity	0.9398	NPC30779
High Similarity	0.9349	NPC206900
High Similarity	0.9345	NPC65312
High Similarity	0.9345	NPC212237
High Similarity	0.9345	NPC116465
High Similarity	0.9345	NPC139783
High Similarity	0.9341	NPC302275
High Similarity	0.929	NPC22115
High Similarity	0.929	NPC275680
High Similarity	0.9286	NPC249996
High Similarity	0.9241	NPC25084
High Similarity	0.9241	NPC247639
High Similarity	0.9235	NPC82457
High Similarity	0.9235	NPC11296
High Similarity	0.9235	NPC281581
High Similarity	0.9235	NPC48490
High Similarity	0.9235	NPC175890
High Similarity	0.9235	NPC274661
High Similarity	0.9222	NPC195538
High Similarity	0.9181	NPC191132
High Similarity	0.9181	NPC473716
High Similarity	0.9181	NPC60295
High Similarity	0.9181	NPC475597
High Similarity	0.9167	NPC476202
High Similarity	0.9128	NPC24260
High Similarity	0.9118	NPC14507
High Similarity	0.9118	NPC47077
High Similarity	0.9075	NPC256124
High Similarity	0.9017	NPC478093
High Similarity	0.8976	NPC10871
High Similarity	0.8966	NPC30182
High Similarity	0.8966	NPC473589
High Similarity	0.8966	NPC478091
High Similarity	0.8966	NPC478092
High Similarity	0.8957	NPC475393
High Similarity	0.8864	NPC234318
High Similarity	0.8857	NPC85381
High Similarity	0.8851	NPC318805
High Similarity	0.8851	NPC41122
High Similarity	0.8848	NPC317272
High Similarity	0.8848	NPC13916
High Similarity	0.8848	NPC268503
High Similarity	0.8848	NPC250846
High Similarity	0.8848	NPC240841
High Similarity	0.8848	NPC42549
High Similarity	0.8848	NPC264850
High Similarity	0.8848	NPC256012
High Similarity	0.882	NPC475654
High Similarity	0.8788	NPC24465
High Similarity	0.8743	NPC83198
High Similarity	0.8743	NPC204908
High Similarity	0.8734	NPC106295
High Similarity	0.8734	NPC51957
High Similarity	0.8734	NPC16107
High Similarity	0.8734	NPC210437
High Similarity	0.8734	NPC476144
High Similarity	0.8679	NPC7467
High Similarity	0.8674	NPC254581
High Similarity	0.8589	NPC123323
High Similarity	0.8588	NPC232386
High Similarity	0.8588	NPC152680
High Similarity	0.8588	NPC190783
High Similarity	0.8529	NPC108434
High Similarity	0.8529	NPC475215
Intermediate Similarity	0.8481	NPC128019
Intermediate Similarity	0.8481	NPC136860
Intermediate Similarity	0.8481	NPC476567
Intermediate Similarity	0.8373	NPC476572
Intermediate Similarity	0.8364	NPC207757
Intermediate Similarity	0.8364	NPC278799
Intermediate Similarity	0.8364	NPC193949
Intermediate Similarity	0.8364	NPC216459
Intermediate Similarity	0.8364	NPC469817
Intermediate Similarity	0.8364	NPC5238
Intermediate Similarity	0.8364	NPC110416
Intermediate Similarity	0.8364	NPC39701
Intermediate Similarity	0.8364	NPC172765
Intermediate Similarity	0.8364	NPC325871
Intermediate Similarity	0.8364	NPC54379
Intermediate Similarity	0.8364	NPC41178
Intermediate Similarity	0.8364	NPC189266
Intermediate Similarity	0.8364	NPC2413
Intermediate Similarity	0.8364	NPC204828
Intermediate Similarity	0.8364	NPC127674
Intermediate Similarity	0.8364	NPC138487
Intermediate Similarity	0.8364	NPC249797
Intermediate Similarity	0.8364	NPC295691
Intermediate Similarity	0.8364	NPC184026
Intermediate Similarity	0.8364	NPC99659
Intermediate Similarity	0.8364	NPC276588
Intermediate Similarity	0.8354	NPC474915
Intermediate Similarity	0.8354	NPC213206
Intermediate Similarity	0.8354	NPC188163
Intermediate Similarity	0.8354	NPC328750
Intermediate Similarity	0.8353	NPC204947
Intermediate Similarity	0.8314	NPC149090
Intermediate Similarity	0.8314	NPC239775
Intermediate Similarity	0.8314	NPC19520
Intermediate Similarity	0.8313	NPC146288
Intermediate Similarity	0.8291	NPC314682
Intermediate Similarity	0.8282	NPC92541
Intermediate Similarity	0.8274	NPC230956
Intermediate Similarity	0.8274	NPC235143
Intermediate Similarity	0.8274	NPC205255
Intermediate Similarity	0.8274	NPC271388
Intermediate Similarity	0.8274	NPC119649
Intermediate Similarity	0.8272	NPC38964
Intermediate Similarity	0.8256	NPC118274
Intermediate Similarity	0.8256	NPC168753
Intermediate Similarity	0.8256	NPC75958
Intermediate Similarity	0.8253	NPC187022
Intermediate Similarity	0.8253	NPC244112
Intermediate Similarity	0.8253	NPC80129
Intermediate Similarity	0.8239	NPC230276
Intermediate Similarity	0.8239	NPC257269
Intermediate Similarity	0.8225	NPC79402
Intermediate Similarity	0.8225	NPC80759
Intermediate Similarity	0.8214	NPC7393
Intermediate Similarity	0.8214	NPC221864
Intermediate Similarity	0.8204	NPC234392
Intermediate Similarity	0.8204	NPC323443
Intermediate Similarity	0.8204	NPC180756
Intermediate Similarity	0.8204	NPC31311
Intermediate Similarity	0.8187	NPC82056
Intermediate Similarity	0.8182	NPC326316
Intermediate Similarity	0.8182	NPC40496
Intermediate Similarity	0.8182	NPC119068
Intermediate Similarity	0.8182	NPC81733
Intermediate Similarity	0.8171	NPC241704
Intermediate Similarity	0.8161	NPC2314
Intermediate Similarity	0.816	NPC144863
Intermediate Similarity	0.816	NPC476151
Intermediate Similarity	0.8129	NPC169743
Intermediate Similarity	0.8121	NPC97221
Intermediate Similarity	0.8121	NPC151895
Intermediate Similarity	0.8121	NPC192768
Intermediate Similarity	0.8121	NPC220858
Intermediate Similarity	0.8121	NPC88249
Intermediate Similarity	0.8118	NPC60186
Intermediate Similarity	0.8111	NPC208890
Intermediate Similarity	0.8107	NPC216816
Intermediate Similarity	0.8098	NPC473934
Intermediate Similarity	0.8081	NPC476432
Intermediate Similarity	0.8081	NPC24264
Intermediate Similarity	0.8079	NPC32154
Intermediate Similarity	0.8079	NPC474507
Intermediate Similarity	0.8061	NPC103379
Intermediate Similarity	0.8061	NPC477565
Intermediate Similarity	0.8037	NPC185838

Drug Structure

NPD8156 OpenBabel08211713002D 47 53 0 0 1 0 0 0 0 0999 V2000 1.8143 2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -2.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 1.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7838 -2.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6808 -1.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 1.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 -3.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 -0.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -1.3648 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 1 7 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 11 1 0 0 0 0 8 24 2 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 28 2 0 0 0 0 12 28 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 2 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 33 1 0 0 0 0 22 27 2 0 0 0 0 22 36 1 0 0 0 0 23 29 2 0 0 0 0 23 35 1 0 0 0 0 26 29 1 0 0 0 0 27 37 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 18 1 6 0 0 0 30 40 1 0 0 0 0 31 19 1 1 0 0 0 31 37 1 0 0 0 0 31 41 1 0 0 0 0 32 34 2 0 0 0 0 32 42 1 0 0 0 0 33 35 2 0 0 0 0 33 43 1 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 36 38 2 0 0 0 0 36 44 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 45 1 0 0 0 0 39 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014283
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	636.32
ALogP	0.5244
MLogP	4.87
XLogP	6.521
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	61.86
RO5 Violation	1