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

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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

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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