NPASS drugs

Drug Information

Drug ID:	NPD8054
Drug Name:	Tubocurarine
Molecular Formula:	C37H40N2O6
Canonical SMILES:	COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C
Standard InCHI:	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
Standard InCHIKey:	JFJZZMVDLULRGK-URLMMPGGSA-O
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8054

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	276
0.1-0.2	1260
0.2-0.3	4514
0.3-0.4	8329
0.4-0.5	3494
0.5-0.6	5997
0.6-0.7	5742
0.7-0.8	1019
0.8-0.85	117
0.85-0.9	49
0.9-0.95	32
0.95-1	61

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	1.0	NPC251735
High Similarity	1.0	NPC104196
High Similarity	1.0	NPC229373
High Similarity	1.0	NPC239824
High Similarity	1.0	NPC15414
High Similarity	1.0	NPC223690
High Similarity	1.0	NPC311973
High Similarity	1.0	NPC90998
High Similarity	1.0	NPC271013
High Similarity	1.0	NPC54654
High Similarity	1.0	NPC217748
High Similarity	1.0	NPC181796
High Similarity	1.0	NPC279228
High Similarity	1.0	NPC222661
High Similarity	1.0	NPC258657
High Similarity	1.0	NPC285931
High Similarity	1.0	NPC42663
High Similarity	1.0	NPC49075
High Similarity	1.0	NPC290582
High Similarity	1.0	NPC8836
High Similarity	1.0	NPC290005
High Similarity	1.0	NPC185639
High Similarity	1.0	NPC328155
High Similarity	1.0	NPC7715
High Similarity	1.0	NPC182052
High Similarity	0.9939	NPC167116
High Similarity	0.9939	NPC254441
High Similarity	0.9939	NPC286119
High Similarity	0.9939	NPC274716
High Similarity	0.9879	NPC30779
High Similarity	0.982	NPC212237
High Similarity	0.982	NPC116465
High Similarity	0.9762	NPC275680
High Similarity	0.9762	NPC22115
High Similarity	0.9704	NPC206900
High Similarity	0.9704	NPC175890
High Similarity	0.9704	NPC82457
High Similarity	0.9704	NPC274661
High Similarity	0.9704	NPC11296
High Similarity	0.9704	NPC48490
High Similarity	0.9647	NPC60295
High Similarity	0.9647	NPC191132
High Similarity	0.9643	NPC16357
High Similarity	0.9643	NPC95426
High Similarity	0.9643	NPC302245
High Similarity	0.9591	NPC24260
High Similarity	0.9586	NPC65312
High Similarity	0.9586	NPC139783
High Similarity	0.9573	NPC317145
High Similarity	0.9573	NPC10908
High Similarity	0.9573	NPC63646
High Similarity	0.9573	NPC115284
High Similarity	0.9573	NPC276890
High Similarity	0.9573	NPC227060
High Similarity	0.9573	NPC76682
High Similarity	0.9573	NPC198498
High Similarity	0.9573	NPC317439
High Similarity	0.9515	NPC41376
High Similarity	0.9515	NPC12424
High Similarity	0.9515	NPC251580
High Similarity	0.9515	NPC129518
High Similarity	0.9477	NPC478093
High Similarity	0.9422	NPC478091
High Similarity	0.9422	NPC478092
High Similarity	0.9422	NPC30182
High Similarity	0.9422	NPC473589
High Similarity	0.9401	NPC293093
High Similarity	0.9329	NPC317272
High Similarity	0.9329	NPC240841
High Similarity	0.9329	NPC256012
High Similarity	0.9329	NPC264850
High Similarity	0.9329	NPC268503
High Similarity	0.9329	NPC42549
High Similarity	0.9329	NPC250846
High Similarity	0.9329	NPC13916
High Similarity	0.931	NPC85381
High Similarity	0.931	NPC256124
High Similarity	0.9306	NPC318805
High Similarity	0.9306	NPC41122
High Similarity	0.929	NPC243454
High Similarity	0.929	NPC475479
High Similarity	0.9268	NPC24465
High Similarity	0.9266	NPC475654
High Similarity	0.9235	NPC239584
High Similarity	0.9217	NPC83198
High Similarity	0.9217	NPC204908
High Similarity	0.9205	NPC234318
High Similarity	0.9181	NPC73492
High Similarity	0.9181	NPC299990
High Similarity	0.9053	NPC152680
High Similarity	0.9053	NPC232386
High Similarity	0.9053	NPC190783
High Similarity	0.9017	NPC302275
High Similarity	0.8994	NPC475215
High Similarity	0.8994	NPC108434
High Similarity	0.8966	NPC249996
High Similarity	0.892	NPC281581
High Similarity	0.8902	NPC247639
High Similarity	0.8902	NPC195538
High Similarity	0.8902	NPC25084
High Similarity	0.8901	NPC254581
High Similarity	0.887	NPC475597
High Similarity	0.887	NPC473716
High Similarity	0.8851	NPC476202
High Similarity	0.8841	NPC39701
High Similarity	0.8841	NPC54379
High Similarity	0.8841	NPC127674
High Similarity	0.8841	NPC278799
High Similarity	0.8841	NPC5238
High Similarity	0.8841	NPC184026
High Similarity	0.8841	NPC207757
High Similarity	0.8841	NPC204828
High Similarity	0.8841	NPC469817
High Similarity	0.8841	NPC276588
High Similarity	0.8841	NPC249797
High Similarity	0.8841	NPC172765
High Similarity	0.8841	NPC110416
High Similarity	0.8841	NPC189266
High Similarity	0.8841	NPC193949
High Similarity	0.8841	NPC2413
High Similarity	0.8841	NPC295691
High Similarity	0.8807	NPC47077
High Similarity	0.8807	NPC14507
High Similarity	0.8772	NPC239775
High Similarity	0.8713	NPC118274
High Similarity	0.8713	NPC168753
High Similarity	0.8663	NPC10871
High Similarity	0.8639	NPC475393
High Similarity	0.8598	NPC151895
High Similarity	0.8598	NPC97221
High Similarity	0.8598	NPC88249
High Similarity	0.8598	NPC220858
High Similarity	0.8598	NPC192768
High Similarity	0.858	NPC60186
High Similarity	0.8537	NPC477565
High Similarity	0.8537	NPC103379
High Similarity	0.8523	NPC474507
High Similarity	0.8521	NPC271388
High Similarity	0.8521	NPC235143
High Similarity	0.8521	NPC205255
High Similarity	0.8521	NPC119649
High Similarity	0.8521	NPC230956
Intermediate Similarity	0.8497	NPC82056
Intermediate Similarity	0.8488	NPC12053
Intermediate Similarity	0.8488	NPC81218
Intermediate Similarity	0.8488	NPC205421
Intermediate Similarity	0.8488	NPC117188
Intermediate Similarity	0.8488	NPC145832
Intermediate Similarity	0.8488	NPC474931
Intermediate Similarity	0.8488	NPC306555
Intermediate Similarity	0.8488	NPC158376
Intermediate Similarity	0.848	NPC276944
Intermediate Similarity	0.848	NPC306843
Intermediate Similarity	0.848	NPC232514
Intermediate Similarity	0.848	NPC253043
Intermediate Similarity	0.848	NPC238530
Intermediate Similarity	0.848	NPC78222
Intermediate Similarity	0.848	NPC212794
Intermediate Similarity	0.848	NPC96603
Intermediate Similarity	0.848	NPC196447
Intermediate Similarity	0.848	NPC13504
Intermediate Similarity	0.848	NPC136508
Intermediate Similarity	0.848	NPC477563
Intermediate Similarity	0.8476	NPC428
Intermediate Similarity	0.8476	NPC24233
Intermediate Similarity	0.8476	NPC147390
Intermediate Similarity	0.8476	NPC246587
Intermediate Similarity	0.8476	NPC476571
Intermediate Similarity	0.8476	NPC135538
Intermediate Similarity	0.8475	NPC257269
Intermediate Similarity	0.8475	NPC230276
Intermediate Similarity	0.8471	NPC80759
Intermediate Similarity	0.8471	NPC79402
Intermediate Similarity	0.8462	NPC221864
Intermediate Similarity	0.8421	NPC324144
Intermediate Similarity	0.8418	NPC40496
Intermediate Similarity	0.8418	NPC119068
Intermediate Similarity	0.8418	NPC32154
Intermediate Similarity	0.8415	NPC210437
Intermediate Similarity	0.8415	NPC51957
Intermediate Similarity	0.8415	NPC16107
Intermediate Similarity	0.8415	NPC476151
Intermediate Similarity	0.8415	NPC476144
Intermediate Similarity	0.8415	NPC321505
Intermediate Similarity	0.8415	NPC106295
Intermediate Similarity	0.8415	NPC179825
Intermediate Similarity	0.8415	NPC191376
Intermediate Similarity	0.8409	NPC148709
Intermediate Similarity	0.8409	NPC476577
Intermediate Similarity	0.8409	NPC173416
Intermediate Similarity	0.8394	NPC38964
Intermediate Similarity	0.8391	NPC109925
Intermediate Similarity	0.8372	NPC284183
Intermediate Similarity	0.8372	NPC4138
Intermediate Similarity	0.8372	NPC121275
Intermediate Similarity	0.8364	NPC7467
Intermediate Similarity	0.8314	NPC1229
Intermediate Similarity	0.8305	NPC241704
Intermediate Similarity	0.8304	NPC166014
Intermediate Similarity	0.8304	NPC27410

Drug Structure

NPD8054 OpenBabel08211712032D 47 53 0 0 1 0 0 0 0 0999 V2000 4.3593 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 -3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -5.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 -3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -1.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -3.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 -0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -2.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -3.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -2.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -0.8950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6711 -1.9372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7079 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -3.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -3.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 -0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -0.3950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 -2.2900 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1318 -2.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 -4.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 0.9542 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 1.9772 -3.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -1.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 9 1 0 0 0 0 6 22 2 0 0 0 0 7 10 2 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 2 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 32 1 0 0 0 0 20 25 2 0 0 0 0 20 34 1 0 0 0 0 21 27 2 0 0 0 0 21 33 1 0 0 0 0 24 27 1 0 0 0 0 25 35 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 16 1 6 0 0 0 28 38 1 0 0 0 0 29 17 1 1 0 0 0 29 35 1 0 0 0 0 29 39 1 0 0 0 0 30 31 2 0 0 0 0 30 40 1 0 0 0 0 31 45 1 0 0 0 0 32 33 2 0 0 0 0 32 42 1 0 0 0 0 33 45 1 0 0 0 0 34 36 2 0 0 0 0 34 43 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 44 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 M CHG 1 39 1 M END $$$$

External Identifiers

TTD	DAP000351
DrugBank	DB01199
ChEMBL	CHEMBL339427
IUPHAR/BPS	2294
PharmaGKB	PA451811
KEGG Drug
PubChem CID	6000
ChEBI	9774
CAS Number	57-95-4

Drug Properties

Molecular Weight	609.30
ALogP	-1.8978
MLogP	4.65
XLogP	4.869
HDA	1
HBD	2
Rotatable Bonds	9
TPSA	80.62
RO5 Violation	0