NPASS drugs

Drug Information

Drug ID:	NPD8387
Drug Name:
Molecular Formula:	C43H69NO13
Canonical SMILES:	CC[C@@H]1/C=C(C)/[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2
Standard InCHI:	InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36+,37-,38-,39-,43-/m1/s1
Standard InCHIKey:	NOQNPBXNHMZMTC-UGTSZWOVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8387

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	102
0.1-0.2	535
0.2-0.3	2298
0.3-0.4	7488
0.4-0.5	13659
0.5-0.6	5728
0.6-0.7	1056
0.7-0.8	22
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	0.9839	NPC120420
High Similarity	0.976	NPC99864
Intermediate Similarity	0.7647	NPC314282
Intermediate Similarity	0.763	NPC313333
Intermediate Similarity	0.763	NPC314451
Intermediate Similarity	0.763	NPC313342
Intermediate Similarity	0.763	NPC314512
Intermediate Similarity	0.7554	NPC316401
Intermediate Similarity	0.7368	NPC6531
Intermediate Similarity	0.7299	NPC314629

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Drug Structure

NPD8387 OpenBabel08211713022D 61 64 0 0 1 0 0 0 0 0999 V2000 -1.9584 7.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 6.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 4.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 3.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6205 3.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3140 -0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 2.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 6.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8140 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8140 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 5.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 2.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8140 0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 4.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 3.7374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8140 2.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 0.1037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6649 3.2706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3140 1.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7099 5.6272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5509 -0.3410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3140 1.4158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2310 4.1716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6848 5.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8140 0.5498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8581 1.7818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1989 1.2663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 4.5636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8140 2.2818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5633 0.8262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7127 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6848 -0.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3140 1.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0573 4.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 6.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 5.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -1.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0573 -0.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -1.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3140 -0.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 1.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 2.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 1.2930 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 -11.8140 2.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9582 4.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 4.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -1.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 23 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 9 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 31 1 0 0 0 0 16 44 1 0 0 0 0 17 25 2 0 0 0 0 18 23 2 0 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 21 28 1 0 0 0 0 21 34 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 37 1 0 0 0 0 24 3 1 6 0 0 0 24 37 1 0 0 0 0 26 43 1 6 0 0 0 27 6 1 6 0 0 0 27 32 1 0 0 0 0 27 38 1 0 0 0 0 28 17 1 1 0 0 0 29 10 1 6 0 0 0 29 33 1 0 0 0 0 30 13 1 1 0 0 0 30 42 1 0 0 0 0 30 44 1 0 0 0 0 31 34 1 0 0 0 0 31 45 1 6 0 0 0 32 46 1 1 0 0 0 33 47 2 0 0 0 0 34 53 1 1 0 0 0 35 39 1 0 0 0 0 35 54 1 6 0 0 0 36 39 1 0 0 0 0 36 55 1 6 0 0 0 37 48 1 1 0 0 0 38 25 1 6 0 0 0 38 56 1 0 0 0 0 39 57 1 1 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 40 49 2 0 0 0 0 41 44 1 0 0 0 0 41 50 2 0 0 0 0 42 51 2 0 0 0 0 42 56 1 0 0 0 0 43 52 1 6 0 0 0 43 57 1 0 0 0 0 45 58 1 0 0 0 0 46 59 1 0 0 0 0 48 60 1 0 0 0 0 52 61 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000469
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	445642
ChEBI
CAS Number

Drug Properties

Molecular Weight	807.48
ALogP	-2.4866
MLogP	4.65
XLogP	1.498
HDA	14
HBD	4
Rotatable Bonds	19
TPSA	198.59
RO5 Violation	1