NPASS drugs

Drug Information

Drug ID:	NPD8074
Drug Name:	Moxidectin
Molecular Formula:	C37H53NO8
Canonical SMILES:	CO/N=C/1C[C@]2(C[C@@H]3C[C@H](O2)C/C=C(C)/C[C@@H](C)/C=C/C=C2/[C@]4([C@H](C(=O)O3)C=C(C)[C@H]([C@H]4OC2)O)O)O[C@@H]([C@H]1C)/C(=C/C(C)C)/C
Standard InCHI:	InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
Standard InCHIKey:	YZBLFMPOMVTDJY-LSGXYNIPSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8074

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	99
0.1-0.2	520
0.2-0.3	2077
0.3-0.4	5240
0.4-0.5	11106
0.5-0.6	7781
0.6-0.7	3698
0.7-0.8	366
0.8-0.85	0
0.85-0.9	3
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	0.8607	NPC469812
High Similarity	0.8607	NPC170880
High Similarity	0.8607	NPC183353
Intermediate Similarity	0.7851	NPC315836
Intermediate Similarity	0.7851	NPC313668
Intermediate Similarity	0.7578	NPC122971
Intermediate Similarity	0.7576	NPC470780
Intermediate Similarity	0.754	NPC181145
Intermediate Similarity	0.7519	NPC48692
Intermediate Similarity	0.7481	NPC41129
Intermediate Similarity	0.748	NPC193765
Intermediate Similarity	0.748	NPC473807
Intermediate Similarity	0.7462	NPC473228
Intermediate Similarity	0.7462	NPC470829
Intermediate Similarity	0.746	NPC311592
Intermediate Similarity	0.746	NPC75167
Intermediate Similarity	0.7459	NPC476740
Intermediate Similarity	0.7459	NPC476738
Intermediate Similarity	0.7444	NPC204556
Intermediate Similarity	0.7442	NPC477515
Intermediate Similarity	0.7442	NPC313802
Intermediate Similarity	0.7442	NPC67917
Intermediate Similarity	0.7442	NPC314268
Intermediate Similarity	0.744	NPC297945
Intermediate Similarity	0.744	NPC126897
Intermediate Similarity	0.7438	NPC309398
Intermediate Similarity	0.7424	NPC470922
Intermediate Similarity	0.7422	NPC473968
Intermediate Similarity	0.7385	NPC473130
Intermediate Similarity	0.7381	NPC269530
Intermediate Similarity	0.7381	NPC174836
Intermediate Similarity	0.7377	NPC469869
Intermediate Similarity	0.7373	NPC195645
Intermediate Similarity	0.7373	NPC180722
Intermediate Similarity	0.7373	NPC165332
Intermediate Similarity	0.7372	NPC475500
Intermediate Similarity	0.7372	NPC475154
Intermediate Similarity	0.7372	NPC223356
Intermediate Similarity	0.7372	NPC471137
Intermediate Similarity	0.7372	NPC182266
Intermediate Similarity	0.7372	NPC471136
Intermediate Similarity	0.7372	NPC473548
Intermediate Similarity	0.7372	NPC100017
Intermediate Similarity	0.7368	NPC181999
Intermediate Similarity	0.7364	NPC284707
Intermediate Similarity	0.736	NPC83005
Intermediate Similarity	0.736	NPC119550
Intermediate Similarity	0.7353	NPC183816
Intermediate Similarity	0.7353	NPC319719
Intermediate Similarity	0.7353	NPC196874
Intermediate Similarity	0.7353	NPC475444
Intermediate Similarity	0.7353	NPC473679
Intermediate Similarity	0.7353	NPC324933
Intermediate Similarity	0.7353	NPC233223
Intermediate Similarity	0.7353	NPC475177
Intermediate Similarity	0.7353	NPC322904
Intermediate Similarity	0.7348	NPC67251
Intermediate Similarity	0.7344	NPC474046
Intermediate Similarity	0.7344	NPC259306
Intermediate Similarity	0.7344	NPC470628
Intermediate Similarity	0.7328	NPC476204
Intermediate Similarity	0.7328	NPC170084
Intermediate Similarity	0.7323	NPC469463
Intermediate Similarity	0.7323	NPC469454
Intermediate Similarity	0.7323	NPC469496
Intermediate Similarity	0.7317	NPC127609
Intermediate Similarity	0.7313	NPC314282
Intermediate Similarity	0.7308	NPC470186
Intermediate Similarity	0.7308	NPC477071
Intermediate Similarity	0.7299	NPC478151
Intermediate Similarity	0.7299	NPC316915
Intermediate Similarity	0.7295	NPC474581
Intermediate Similarity	0.7295	NPC473816
Intermediate Similarity	0.7295	NPC475367
Intermediate Similarity	0.7293	NPC313333
Intermediate Similarity	0.7293	NPC314451
Intermediate Similarity	0.7293	NPC314512
Intermediate Similarity	0.7293	NPC313342
Intermediate Similarity	0.7287	NPC176513
Intermediate Similarity	0.7287	NPC470171
Intermediate Similarity	0.7287	NPC98249
Intermediate Similarity	0.7287	NPC470775
Intermediate Similarity	0.7287	NPC53396
Intermediate Similarity	0.7287	NPC473590
Intermediate Similarity	0.7287	NPC23046
Intermediate Similarity	0.7287	NPC469684
Intermediate Similarity	0.728	NPC316974
Intermediate Similarity	0.728	NPC40728
Intermediate Similarity	0.728	NPC472534
Intermediate Similarity	0.728	NPC143706
Intermediate Similarity	0.7279	NPC173435
Intermediate Similarity	0.7279	NPC301639
Intermediate Similarity	0.7279	NPC222951
Intermediate Similarity	0.7279	NPC478065
Intermediate Similarity	0.7279	NPC473838
Intermediate Similarity	0.7279	NPC475377
Intermediate Similarity	0.7279	NPC262796
Intermediate Similarity	0.7279	NPC43589
Intermediate Similarity	0.7279	NPC45346
Intermediate Similarity	0.7279	NPC172374
Intermediate Similarity	0.7279	NPC134914
Intermediate Similarity	0.7279	NPC264566
Intermediate Similarity	0.7279	NPC329993
Intermediate Similarity	0.7279	NPC475389
Intermediate Similarity	0.7279	NPC475167
Intermediate Similarity	0.7279	NPC478064
Intermediate Similarity	0.7279	NPC311178
Intermediate Similarity	0.7279	NPC300655
Intermediate Similarity	0.7279	NPC476074
Intermediate Similarity	0.7273	NPC275343
Intermediate Similarity	0.7266	NPC469877
Intermediate Similarity	0.7266	NPC68282
Intermediate Similarity	0.7266	NPC251998
Intermediate Similarity	0.7266	NPC470919
Intermediate Similarity	0.7259	NPC470476
Intermediate Similarity	0.7259	NPC245094
Intermediate Similarity	0.7259	NPC470475
Intermediate Similarity	0.7258	NPC293512
Intermediate Similarity	0.7258	NPC184512
Intermediate Similarity	0.7252	NPC475003
Intermediate Similarity	0.725	NPC255592
Intermediate Similarity	0.725	NPC308567
Intermediate Similarity	0.725	NPC203627
Intermediate Similarity	0.725	NPC187761
Intermediate Similarity	0.725	NPC83895
Intermediate Similarity	0.725	NPC261377
Intermediate Similarity	0.7246	NPC242486
Intermediate Similarity	0.7246	NPC15215
Intermediate Similarity	0.7244	NPC302146
Intermediate Similarity	0.7241	NPC313670
Intermediate Similarity	0.7236	NPC220964
Intermediate Similarity	0.7236	NPC475676
Intermediate Similarity	0.7231	NPC470776
Intermediate Similarity	0.7231	NPC13710
Intermediate Similarity	0.7231	NPC473828
Intermediate Similarity	0.7231	NPC473617
Intermediate Similarity	0.7226	NPC231240
Intermediate Similarity	0.7226	NPC478154
Intermediate Similarity	0.7226	NPC478153
Intermediate Similarity	0.7226	NPC474508
Intermediate Similarity	0.7226	NPC478152
Intermediate Similarity	0.7226	NPC478150
Intermediate Similarity	0.7226	NPC473485
Intermediate Similarity	0.7226	NPC475139
Intermediate Similarity	0.7226	NPC180902
Intermediate Similarity	0.7222	NPC46407
Intermediate Similarity	0.7218	NPC315783
Intermediate Similarity	0.7214	NPC140045
Intermediate Similarity	0.7214	NPC596
Intermediate Similarity	0.7214	NPC295885
Intermediate Similarity	0.7213	NPC313569
Intermediate Similarity	0.7209	NPC474734
Intermediate Similarity	0.7206	NPC476966
Intermediate Similarity	0.7203	NPC5418
Intermediate Similarity	0.72	NPC128795
Intermediate Similarity	0.72	NPC217921
Intermediate Similarity	0.72	NPC135015
Intermediate Similarity	0.72	NPC311223
Intermediate Similarity	0.72	NPC48548
Intermediate Similarity	0.7197	NPC75417
Intermediate Similarity	0.7194	NPC262813
Intermediate Similarity	0.7188	NPC471204
Intermediate Similarity	0.7188	NPC264153
Intermediate Similarity	0.7188	NPC474410
Intermediate Similarity	0.7188	NPC293658
Intermediate Similarity	0.7185	NPC42399
Intermediate Similarity	0.7181	NPC187497
Intermediate Similarity	0.7181	NPC113620
Intermediate Similarity	0.7181	NPC100612
Intermediate Similarity	0.7181	NPC174336
Intermediate Similarity	0.7181	NPC475599
Intermediate Similarity	0.7177	NPC252296
Intermediate Similarity	0.7176	NPC473636
Intermediate Similarity	0.7176	NPC475775
Intermediate Similarity	0.7176	NPC476529
Intermediate Similarity	0.7176	NPC77689
Intermediate Similarity	0.7167	NPC40812
Intermediate Similarity	0.7167	NPC266842
Intermediate Similarity	0.7165	NPC179798
Intermediate Similarity	0.7165	NPC304180
Intermediate Similarity	0.7164	NPC470477
Intermediate Similarity	0.7164	NPC476729
Intermediate Similarity	0.7164	NPC318135
Intermediate Similarity	0.7154	NPC476959
Intermediate Similarity	0.7154	NPC474165
Intermediate Similarity	0.7154	NPC69171
Intermediate Similarity	0.7154	NPC474483
Intermediate Similarity	0.7154	NPC4620
Intermediate Similarity	0.7153	NPC25998
Intermediate Similarity	0.7153	NPC478155
Intermediate Similarity	0.7153	NPC173347
Intermediate Similarity	0.7153	NPC475314
Intermediate Similarity	0.7153	NPC477189
Intermediate Similarity	0.7153	NPC477197
Intermediate Similarity	0.7153	NPC251564
Intermediate Similarity	0.7153	NPC475606
Intermediate Similarity	0.7143	NPC235438
Intermediate Similarity	0.7143	NPC36954
Intermediate Similarity	0.7143	NPC471089
Intermediate Similarity	0.7143	NPC190065

Drug Structure

NPD8074 OpenBabel08211712042D 48 52 0 0 1 0 0 0 0 0999 V2000 -1.1616 -5.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -5.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 -1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 4.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 -0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -4.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 1.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -5.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -0.9908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2115 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 -4.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 0.0980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2150 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 0.7233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4463 1.7543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2036 2.0627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5316 1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 3.0106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8223 -0.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7944 2.0921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6277 2.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 0.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0075 1.6181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2973 1.5223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 3.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 3.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 0.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 2.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 0.6026 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 -4.3683 3.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 23 2 0 0 0 0 14 21 1 0 0 0 0 14 25 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 30 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 31 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 20 43 1 0 0 0 0 22 3 1 1 0 0 0 24 32 1 0 0 0 0 26 7 1 1 0 0 0 26 31 1 0 0 0 0 26 33 1 0 0 0 0 27 37 1 0 0 0 0 28 13 1 1 0 0 0 28 45 1 0 0 0 0 29 17 1 1 0 0 0 29 44 1 0 0 0 0 30 35 1 0 0 0 0 30 37 1 1 0 0 0 31 38 2 0 0 0 0 32 34 1 0 0 0 0 32 39 1 6 0 0 0 33 25 1 6 0 0 0 33 46 1 0 0 0 0 34 37 1 6 0 0 0 34 43 1 0 0 0 0 35 40 2 0 0 0 0 35 44 1 0 0 0 0 36 18 1 6 0 0 0 36 45 1 0 0 0 0 36 46 1 0 0 0 0 37 41 1 1 0 0 0 38 42 1 0 0 0 0 39 47 1 0 0 0 0 41 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009804
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	639.38
ALogP	2.2379
MLogP	4.54
XLogP	4.069
HDA	7
HBD	2
Rotatable Bonds	13
TPSA	116.04
RO5 Violation	0