NPASS drugs

Drug Information

Drug ID:	NPD8150
Drug Name:	TAN-1518A
Molecular Formula:	C39H41NO15
Canonical SMILES:	C/C=C(/C(=O)OC1C(O)CC(OC1C)c1ccc2c(c1O)C(=O)C1=C(O)C3(C(CC1C2(C)OC)C(OC(=O)c1ccccc1O)C(=C(C3=O)C(=N)O)O)O)C
Standard InCHI:	InChI=1S/C39H41NO15/c1-6-15(2)36(49)54-31-16(3)53-24(14-23(31)42)18-11-12-19-25(28(18)43)29(44)26-20(38(19,4)52-5)13-21-32(55-37(50)17-9-7-8-10-22(17)41)30(45)27(35(40)48)34(47)39(21,51)33(26)46/h6-12,16,20-21,23-24,31-32,41-43,45-46,51H,13-14H2,1-5H3,(H2,40,48)/b15-6+
Standard InCHIKey:	DOLKUORRHHIIJM-GIDUJCDVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8150

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	208
0.1-0.2	962
0.2-0.3	2072
0.3-0.4	4455
0.4-0.5	7341
0.5-0.6	5856
0.6-0.7	5343
0.7-0.8	4504
0.8-0.85	140
0.85-0.9	9
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	0.869	NPC313299
High Similarity	0.8629	NPC183441
High Similarity	0.858	NPC478027
High Similarity	0.8571	NPC474621
High Similarity	0.8571	NPC474622
High Similarity	0.8531	NPC19056
High Similarity	0.8531	NPC470583
High Similarity	0.8512	NPC474534
High Similarity	0.8512	NPC474533
Intermediate Similarity	0.8483	NPC176246

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Drug Structure

NPD8150 OpenBabel08211713002D 63 68 0 0 1 0 0 0 0 0999 V2000 -8.5347 -7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -7.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 -7.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -4.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -4.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -4.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 -6.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -6.4058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2674 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -4.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -3.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8535 -0.4928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1208 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -4.9275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4139 -4.9275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7069 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -3.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -5.9130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7069 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8535 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 0.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 -4.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -1.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 1.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 1.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 -4.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 0.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -3.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -5.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 -6.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 -0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 1.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 -3.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -1.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 2.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 0.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 3.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 1.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 38 1 0 0 0 0 5 52 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 2 0 0 0 0 10 22 2 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 36 1 0 0 0 0 16 31 1 0 0 0 0 16 53 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 28 2 0 0 0 0 19 25 2 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 21 32 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 23 31 1 0 0 0 0 23 42 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 33 2 0 0 0 0 27 30 2 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 43 1 0 0 0 0 29 44 2 0 0 0 0 30 32 1 0 0 0 0 30 45 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 39 1 0 0 0 0 33 46 1 0 0 0 0 34 39 1 0 0 0 0 34 47 2 0 0 0 0 35 40 2 0 0 0 0 35 48 1 0 0 0 0 36 49 2 0 0 0 0 36 54 1 0 0 0 0 37 50 2 0 0 0 0 37 55 1 0 0 0 0 38 52 1 0 0 0 0 39 51 1 0 0 0 0 40 56 1 0 0 0 0 41 57 1 0 0 0 0 42 58 1 0 0 0 0 43 59 1 0 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 48 62 1 0 0 0 0 51 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002970
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	763.25
ALogP	-2.9636
MLogP	3.99
XLogP	4.413
HDA	14
HBD	8
Rotatable Bonds	21
TPSA	270.66
RO5 Violation	2