NPASS drugs

Drug Information

Drug ID:	NPD8307
Drug Name:	A-75729
Molecular Formula:	C41H79N3O12
Canonical SMILES:	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C[C@H]([C@H]([C@@H]([C@H]([C@@]1(O)CN(C)C)O)C)N(C)C)C)(C)O
Standard InCHI:	InChI=1S/C41H79N3O12/c1-17-29-41(50,21-42(10)11)34(46)24(4)31(44(14)15)22(2)19-39(8,49)36(56-38-32(45)28(43(12)13)18-23(3)52-38)25(5)33(26(6)37(48)54-29)55-30-20-40(9,51-16)35(47)27(7)53-30/h22-36,38,45-47,49-50H,17-21H2,1-16H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,31-,32-,33+,34-,35+,36-,38+,39+,40-,41-/m1/s1
Standard InCHIKey:	UPKJIYOVZVRAPE-YSPIQUSSSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8307

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	110
0.1-0.2	1311
0.2-0.3	7223
0.3-0.4	12771
0.4-0.5	6475
0.5-0.6	2688
0.6-0.7	283
0.7-0.8	27
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
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	0.92	NPC227622
High Similarity	0.8846	NPC137453
Intermediate Similarity	0.7788	NPC470283
Intermediate Similarity	0.7667	NPC314451
Intermediate Similarity	0.7667	NPC314512
Intermediate Similarity	0.7667	NPC313333
Intermediate Similarity	0.7667	NPC313342
Intermediate Similarity	0.7541	NPC314282
Intermediate Similarity	0.7521	NPC6531
Intermediate Similarity	0.7478	NPC261750

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Drug Structure

NPD8307 OpenBabel08211713012D 61 63 0 0 1 0 0 0 0 0999 V2000 0.6433 6.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 3.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0765 5.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 3.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 7.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 8.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -3.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -3.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 4.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 4.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 6.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 2.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 3.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 3.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8267 -0.4773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3302 5.3912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7227 2.1215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4377 3.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1819 2.5726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.9091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7227 5.9864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5470 2.8190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7444 4.5312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8267 -1.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0236 2.7166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5839 5.9864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3241 3.5164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6533 1.9091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4377 4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5839 2.1215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5778 4.1116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6533 6.1988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6533 7.8521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 4.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -1.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 7.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 3.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 4.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 1.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 7.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 4.8579 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 3.2933 2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 5.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 2.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -1.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 7.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 3.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 7.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 10 42 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 44 1 0 0 0 0 16 51 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 30 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 22 2 1 1 0 0 0 22 31 1 0 0 0 0 23 3 1 6 0 0 0 23 52 1 0 0 0 0 24 4 1 6 0 0 0 24 31 1 0 0 0 0 24 34 1 0 0 0 0 25 5 1 6 0 0 0 25 33 1 0 0 0 0 25 36 1 0 0 0 0 26 6 1 6 0 0 0 26 33 1 0 0 0 0 26 37 1 0 0 0 0 27 7 1 6 0 0 0 27 35 1 0 0 0 0 27 53 1 0 0 0 0 28 32 1 0 0 0 0 28 43 1 6 0 0 0 29 41 1 1 0 0 0 29 54 1 0 0 0 0 30 53 1 0 0 0 0 30 55 1 1 0 0 0 31 44 1 1 0 0 0 32 38 1 0 0 0 0 32 45 1 1 0 0 0 33 55 1 1 0 0 0 34 41 1 1 0 0 0 34 46 1 0 0 0 0 35 40 1 1 0 0 0 35 47 1 0 0 0 0 36 39 1 1 0 0 0 36 56 1 0 0 0 0 37 48 2 0 0 0 0 37 54 1 0 0 0 0 38 52 1 0 0 0 0 38 56 1 6 0 0 0 39 8 1 6 0 0 0 39 49 1 0 0 0 0 40 9 1 6 0 0 0 40 51 1 0 0 0 0 41 21 1 1 0 0 0 41 50 1 0 0 0 0 45 57 1 0 0 0 0 46 58 1 0 0 0 0 47 59 1 0 0 0 0 49 60 1 0 0 0 0 50 61 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007595
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	805.57
ALogP	-2.5638
MLogP	4.32
XLogP	1.55
HDA	15
HBD	5
Rotatable Bonds	31
TPSA	183.32
RO5 Violation	1