NPASS drugs

Drug Information

Drug ID:	NPD8058
Drug Name:
Molecular Formula:	C37H42N4O13
Canonical SMILES:	OCC(=NN=C(CCCCCN1C(=O)C=CC1=O)O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/t17-,20-,22-,27-,32+,37-/m0/s1
Standard InCHIKey:	OBMJQRLIQQTJLR-FRTGXRTISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8058

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	250
0.1-0.2	1131
0.2-0.3	2924
0.3-0.4	7226
0.4-0.5	6185
0.5-0.6	6812
0.6-0.7	6026
0.7-0.8	325
0.8-0.85	5
0.85-0.9	6
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

Show entries

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8706	NPC316412
High Similarity	0.8706	NPC315351
High Similarity	0.8621	NPC314738
High Similarity	0.8621	NPC109403
High Similarity	0.8621	NPC261012
High Similarity	0.8529	NPC313274
Intermediate Similarity	0.839	NPC42286
Intermediate Similarity	0.831	NPC315253
Intermediate Similarity	0.8219	NPC252156
Intermediate Similarity	0.816	NPC315889

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Drug Structure

NPD8058 OpenBabel08211712032D 62 67 0 0 1 0 0 0 0 0999 V2000 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5831 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6172 2.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2902 3.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9101 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4049 4.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6978 5.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2561 3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5640 1.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9509 3.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8068 4.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 1.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 1.6895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9632 3.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 0.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 3.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4049 2.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9158 5.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4959 0.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 3.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 2.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 21 2 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 17 1 1 6 0 0 0 17 32 1 0 0 0 0 17 53 1 0 0 0 0 18 28 2 0 0 0 0 18 33 1 0 0 0 0 19 29 1 0 0 0 0 19 34 2 0 0 0 0 20 32 1 0 0 0 0 20 38 1 6 0 0 0 21 28 1 0 0 0 0 21 52 1 0 0 0 0 22 29 1 0 0 0 0 22 54 1 1 0 0 0 23 39 2 3 0 0 0 24 40 2 3 0 0 0 24 43 1 0 0 0 0 25 41 1 0 0 0 0 25 44 2 0 0 0 0 26 41 1 0 0 0 0 26 45 2 0 0 0 0 27 53 1 0 0 0 0 27 54 1 1 0 0 0 28 35 1 0 0 0 0 29 36 2 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 46 1 6 0 0 0 33 47 2 0 0 0 0 34 48 1 0 0 0 0 35 49 2 0 0 0 0 36 50 1 0 0 0 0 37 23 1 6 0 0 0 37 51 1 0 0 0 0 38 55 1 0 0 0 0 38 56 1 0 0 0 0 39 40 1 0 0 0 0 42 57 1 0 0 0 0 43 58 1 0 0 0 0 46 59 1 0 0 0 0 48 60 1 0 0 0 0 50 61 1 0 0 0 0 51 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002523
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71300693
ChEBI
CAS Number

Drug Properties

Molecular Weight	750.27
ALogP	-5.6637
MLogP	3.66
XLogP	-0.299
HDA	14
HBD	7
Rotatable Bonds	21
TPSA	271.33
RO5 Violation	3