NPASS drugs

Drug Information

Drug ID:	NPD8407
Drug Name:	Ortataxel
Molecular Formula:	C44H57NO17
Canonical SMILES:	CC(C[C@@H]([C@H](C(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)C(=O)[C@]3([C@H]([C@@H]([C@]4([C@H]1OC(=O)O4)C2(C)C)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)C)O)N=C(OC(C)(C)C)O)C
Standard InCHI:	InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1
Standard InCHIKey:	BWKDAMBGCPRVPI-ZQRPHVBESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8407

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	172
0.1-0.2	750
0.2-0.3	1866
0.3-0.4	3698
0.4-0.5	7950
0.5-0.6	9558
0.6-0.7	6212
0.7-0.8	557
0.8-0.85	86
0.85-0.9	33
0.9-0.95	8
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	0.9302	NPC471623
High Similarity	0.9029	NPC471629
High Similarity	0.9029	NPC275170
High Similarity	0.9029	NPC473400
High Similarity	0.9029	NPC206211
High Similarity	0.9029	NPC324251
High Similarity	0.9029	NPC306001
High Similarity	0.9	NPC472391
High Similarity	0.8977	NPC33372
High Similarity	0.8977	NPC67246

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Drug Structure

NPD8407 OpenBabel08211713022D 65 70 0 0 1 0 0 0 0 0999 V2000 -1.5686 -5.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -4.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 2.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4207 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0780 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 -4.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 3.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2165 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -4.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 1.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 -3.3474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5511 -0.8955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.8955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6321 1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 -2.8022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6764 0.9517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8639 1.0073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7756 0.4478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4161 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 1.3551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5438 1.3128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5529 1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 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 -0.9915 2.0883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2845 -3.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 1.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -1.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 -3.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 -0.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 0.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -0.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 -4.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 0.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 1.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -3.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -4.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 -4.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 40 1 0 0 0 0 7 40 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 41 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 43 1 0 0 0 0 19 55 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 46 2 0 0 0 0 22 56 1 0 0 0 0 23 47 2 0 0 0 0 23 60 1 0 0 0 0 24 36 1 0 0 0 0 25 17 1 6 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 42 1 6 0 0 0 26 48 1 0 0 0 0 27 43 1 6 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 41 1 0 0 0 0 29 37 1 6 0 0 0 29 49 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 6 0 0 0 31 33 1 0 0 0 0 31 56 1 6 0 0 0 32 35 1 0 0 0 0 32 42 1 6 0 0 0 32 43 1 0 0 0 0 33 42 1 0 0 0 0 33 50 2 0 0 0 0 34 44 1 1 0 0 0 34 59 1 0 0 0 0 35 44 1 1 0 0 0 35 58 1 0 0 0 0 36 51 2 0 0 0 0 36 58 1 0 0 0 0 37 52 2 0 0 0 0 37 57 1 0 0 0 0 38 45 2 3 0 0 0 38 53 1 0 0 0 0 38 61 1 0 0 0 0 39 54 2 0 0 0 0 39 59 1 0 0 0 0 39 62 1 0 0 0 0 40 61 1 0 0 0 0 41 44 1 0 0 0 0 42 11 1 6 0 0 0 43 60 1 1 0 0 0 44 62 1 1 0 0 0 48 63 1 0 0 0 0 49 64 1 0 0 0 0 53 65 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000584; DPR000050
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918412
ChEBI
CAS Number

Drug Properties

Molecular Weight	871.36
ALogP	1.4037
MLogP	4.32
XLogP	4.691
HDA	18
HBD	3
Rotatable Bonds	30
TPSA	249.31
RO5 Violation	2