NPASS drugs

Drug Information

Drug ID:	NPD8434
Drug Name:	Milataxel
Molecular Formula:	C45H56O16
Canonical SMILES:	CCC(=O)O[C@H]1C[C@H]2OC[C@]2(C2[C@]1(C)C(=O)[C@H](O)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccco1)CC(=O)OC(C)(C)C)O)OC(=O)C
Standard InCHI:	"InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1"
Standard InCHIKey:	GJQWFXNJAXOCBV-XVGNUGADSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8434

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	51165
0.1-0.2	153617
0.2-0.3	6337
0.3-0.4	438
0.4-0.5	142
0.5-0.6	39
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6106	NPC478328
Remote Similarity	0.6053	NPC473558
Remote Similarity	0.5619	NPC119099
Remote Similarity	0.5619	NPC587832
Remote Similarity	0.5566	NPC79477
Remote Similarity	0.5566	NPC595336
Remote Similarity	0.5565	NPC472392
Remote Similarity	0.5556	NPC599799
Remote Similarity	0.5517	NPC327675
Remote Similarity	0.5484	NPC32519
Remote Similarity	0.5484	NPC289383
Remote Similarity	0.547	NPC473300
Remote Similarity	0.547	NPC327024
Remote Similarity	0.5424	NPC102167
Remote Similarity	0.5424	NPC488127
Remote Similarity	0.5391	NPC472375
Remote Similarity	0.5378	NPC317882
Remote Similarity	0.5377	NPC175014
Remote Similarity	0.5364	NPC5681
Remote Similarity	0.5354	NPC289155
Remote Similarity	0.5354	NPC479186
Remote Similarity	0.5294	NPC200927
Remote Similarity	0.5294	NPC14752
Remote Similarity	0.5294	NPC321072
Remote Similarity	0.5294	NPC215892
Remote Similarity	0.5294	NPC242662
Remote Similarity	0.525	NPC49524
Remote Similarity	0.525	NPC453583
Remote Similarity	0.525	NPC179899
Remote Similarity	0.5234	NPC246777
Remote Similarity	0.5234	NPC556569
Remote Similarity	0.521	NPC295149
Remote Similarity	0.5207	NPC471754
Remote Similarity	0.5207	NPC479183
Remote Similarity	0.5207	NPC298358
Remote Similarity	0.5207	NPC479181
Remote Similarity	0.5093	NPC94567
Remote Similarity	0.5093	NPC593428
Remote Similarity	0.5093	NPC605573
Remote Similarity	0.5043	NPC59248
Remote Similarity	0.5043	NPC294753

Drug Structure

NPD8434 OpenBabel08211713022D 64 69 0 0 1 0 0 0 0 0999 V2000 -1.5710 3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 -0.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 -1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 4.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6744 5.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6167 3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -3.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -3.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 -3.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5302 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6260 0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 2.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4064 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 -2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 1.2447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4143 0.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -0.9640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5710 0.9070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3565 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 2.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 0.6925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9006 -1.0203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7855 -0.4535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4471 -0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -1.3296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3934 -2.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 4.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 -2.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0043 -2.1151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5785 -3.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0155 2.3490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 -0.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 0.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 -3.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 1.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 -2.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1876 1.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 0.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -0.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 1.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -0.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 3.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 -0.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 -1.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -3.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 42 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 27 2 0 0 0 0 18 55 1 0 0 0 0 19 32 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 44 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 33 2 0 0 0 0 24 46 2 0 0 0 0 24 60 1 0 0 0 0 25 39 1 0 0 0 0 26 19 1 6 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 55 1 0 0 0 0 28 57 1 1 0 0 0 29 43 1 1 0 0 0 29 58 1 0 0 0 0 30 44 1 1 0 0 0 30 56 1 0 0 0 0 31 47 2 0 0 0 0 31 58 1 0 0 0 0 32 48 2 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 42 1 0 0 0 0 34 40 1 6 0 0 0 34 49 1 0 0 0 0 35 37 1 0 0 0 0 35 50 1 1 0 0 0 36 38 1 0 0 0 0 36 43 1 0 0 0 0 36 44 1 0 0 0 0 37 43 1 0 0 0 0 37 51 2 0 0 0 0 38 45 1 6 0 0 0 38 59 1 0 0 0 0 39 52 2 0 0 0 0 39 59 1 0 0 0 0 40 53 2 0 0 0 0 40 57 1 0 0 0 0 41 61 1 0 0 0 0 42 45 1 0 0 0 0 43 9 1 1 0 0 0 44 60 1 6 0 0 0 45 54 1 6 0 0 0 49 62 1 0 0 0 0 50 63 1 0 0 0 0 54 64 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	852.36
ALogP	-0.7858
MLogP	4.65
XLogP	3.918
HDA	15
HBD	3
Rotatable Bonds	29
TPSA	231.63
RO5 Violation	2