NPASS drugs

Drug Information

Drug ID:	NPD8448
Drug Name:	Miocamycin
Molecular Formula:	C45H71NO17
Canonical SMILES:	O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC(=O)C)OC(=O)CC)OC)OC(=O)CC)C)OC(=O)C
Standard InCHI:	InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
Standard InCHIKey:	GQNZGCARKRHPOH-RQIKCTSVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8448

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	85
0.1-0.2	494
0.2-0.3	2248
0.3-0.4	7321
0.4-0.5	12829
0.5-0.6	6162
0.6-0.7	1683
0.7-0.8	47
0.8-0.85	6
0.85-0.9	7
0.9-0.95	3
0.95-1	5

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	1.0	NPC314282
High Similarity	0.9658	NPC314451
High Similarity	0.9658	NPC313342
High Similarity	0.9658	NPC313333
High Similarity	0.9658	NPC314512
High Similarity	0.9344	NPC316401
High Similarity	0.9024	NPC315387
High Similarity	0.9024	NPC316205
High Similarity	0.8926	NPC314629
High Similarity	0.877	NPC316133

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Drug Structure

NPD8448 OpenBabel08211713022D 64 66 0 0 1 0 0 0 0 0999 V2000 -1.5422 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 4.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 -3.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 3.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9782 -2.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 4.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 2.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 -2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 2.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 4.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2488 0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9321 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1844 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -2.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 -2.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -2.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3992 2.2234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8531 0.4925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4124 2.9552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4857 -3.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -2.2182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0081 -2.4017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3071 0.4382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1006 1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 4.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 1.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7062 -0.9851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8531 -1.4776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7062 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5593 -1.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2427 -0.5448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5593 3.4478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7062 2.9552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5593 -1.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -3.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9782 -4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 2.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 1.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 5.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 -2.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -0.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 2.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 1.9701 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 -6.5006 -3.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 0.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 4.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 0.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -1.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 3.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -2.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 46 1 0 0 0 0 11 46 1 0 0 0 0 12 54 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 26 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 47 2 0 0 0 0 22 25 1 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 45 1 0 0 0 0 25 3 1 1 0 0 0 25 32 1 0 0 0 0 26 4 1 1 0 0 0 26 55 1 0 0 0 0 27 5 1 6 0 0 0 27 40 1 0 0 0 0 27 57 1 0 0 0 0 28 6 1 6 0 0 0 28 43 1 0 0 0 0 28 56 1 0 0 0 0 29 48 2 0 0 0 0 29 58 1 0 0 0 0 30 49 2 0 0 0 0 30 63 1 0 0 0 0 31 20 1 1 0 0 0 31 41 1 0 0 0 0 32 58 1 1 0 0 0 33 42 1 0 0 0 0 33 59 1 1 0 0 0 34 50 2 0 0 0 0 34 59 1 0 0 0 0 35 51 2 0 0 0 0 35 60 1 0 0 0 0 36 52 2 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 37 61 1 1 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 46 1 6 0 0 0 39 44 1 0 0 0 0 39 53 1 1 0 0 0 40 61 1 1 0 0 0 41 42 1 0 0 0 0 41 62 1 1 0 0 0 42 54 1 6 0 0 0 43 45 1 1 0 0 0 43 60 1 0 0 0 0 44 57 1 0 0 0 0 44 62 1 6 0 0 0 45 9 1 6 0 0 0 45 63 1 0 0 0 0 53 64 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	897.47
ALogP	-0.4856
MLogP	4.43
XLogP	3.607
HDA	18
HBD	1
Rotatable Bonds	31
TPSA	218.19
RO5 Violation	2