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 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	297
0.1-0.2	1129
0.2-0.3	2060
0.3-0.4	4125
0.4-0.5	6955
0.5-0.6	5827
0.6-0.7	5065
0.7-0.8	5045
0.8-0.85	309
0.85-0.9	77
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	0.9048	NPC121995
High Similarity	0.8982	NPC68848
High Similarity	0.8941	NPC296558
High Similarity	0.8929	NPC88841
High Similarity	0.8929	NPC288602
High Similarity	0.8882	NPC270312
High Similarity	0.8869	NPC188649
High Similarity	0.8869	NPC18986
High Similarity	0.8837	NPC294512
High Similarity	0.8824	NPC470875

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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
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