NPASS drugs

Drug Information

Drug ID:	NPD8127
Drug Name:	NCX-1000
Molecular Formula:	C38H55NO10
Canonical SMILES:	COc1cc(/C=C/C(=O)OCCCCON(=O)=O)ccc1OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
Standard InCHI:	InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30?,31+,36+,37+,38-/m1/s1
Standard InCHIKey:	WTAVOESJEWSDJC-YPNWUOBLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8127

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	255
0.1-0.2	1025
0.2-0.3	2001
0.3-0.4	3503
0.4-0.5	6837
0.5-0.6	6121
0.6-0.7	7499
0.7-0.8	3568
0.8-0.85	68
0.85-0.9	13
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	0.8797	NPC205392
High Similarity	0.8797	NPC105942
High Similarity	0.8675	NPC202428
High Similarity	0.8675	NPC266545
High Similarity	0.8667	NPC200726
High Similarity	0.8614	NPC177362
High Similarity	0.8553	NPC118033
High Similarity	0.8544	NPC273358
High Similarity	0.8544	NPC298647
High Similarity	0.8526	NPC235195

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Drug Structure

NPD8127 OpenBabel08211713002D 51 55 0 0 1 0 0 0 0 0999 V2000 -0.9426 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -5.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -3.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 2.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 8.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 9.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 -1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 4.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -2.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 4.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 -7.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -4.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 -6.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -3.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 7.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 9.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 2.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 -7.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -5.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -1.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2754 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -6.3093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6867 -7.9566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6471 -2.0658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5982 -3.3748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0629 -5.0221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7571 -4.6620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4844 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 5.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -4.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2709 -6.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6471 -3.0658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7978 11.1804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 -8.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 6.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 0.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 12.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 10.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 1.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 6.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 10.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 0.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -9.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 12 2 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 32 1 0 0 0 0 13 35 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 24 1 1 6 0 0 0 24 28 1 0 0 0 0 26 37 1 1 0 0 0 27 40 1 1 0 0 0 28 38 1 6 0 0 0 29 36 1 0 0 0 0 29 38 1 6 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 36 1 0 0 0 0 31 41 1 6 0 0 0 32 33 2 0 0 0 0 32 49 1 0 0 0 0 33 46 1 0 0 0 0 34 42 2 0 0 0 0 34 47 1 0 0 0 0 35 43 2 0 0 0 0 35 49 1 0 0 0 0 39 44 2 0 0 0 0 39 45 2 0 0 0 0 39 48 1 0 0 0 0 40 50 1 0 0 0 0 41 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012794
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	685.38
ALogP	-0.0934
MLogP	4.43
XLogP	9.509
HDA	5
HBD	2
Rotatable Bonds	22
TPSA	157.34
RO5 Violation	2