LTX 315

Synopsis, Chemistry

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Also known as: Ltx-315, Ruxotemitide, 1345407-05-7, Kkwwkkwdipk-nh2, Ltx 315, Kkwwkkw-.beta.-phenyl-fk-nh2

Molecular Formula

C₇₈H₁₀₆N₁₈O₉

Molecular Weight

1439.8 g/mol

InChI Key

GGAKLYWEFZCVIT-TVEKFXMRSA-N

FDA UNII

75FBL12IZ7

Ruxotemitide is a peptide derived from human lactoferrin, with potential lytic and immunostimulating activities. Upon transdermal injection directly into the tumor, ruxotemitide may bind to the tumor cell membranes and subsequently lyse tumor cells, thereby inducing tumor cell necrosis. In turn, presentation of the tumor antigens to the immune system may induce systemic innate and adaptive immune responses mediated by anti-tumor natural killer (NK) cells, cytotoxic T lymphocytes, and natural killer T (NKT) cells. This may trigger an immune response against tumor associated antigens on tumors distant from the primary tumor. Human lactoferrin, a 692 amino acid glycoprotein, belongs to the transferrin family of metal-binding proteins.

1 2D Structure

LTX 315

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

2.1.2 InChI

InChI=1S/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)76(103)95-65(43-51-46-86-58-31-10-7-27-54(51)58)75(102)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)94-67(45-53-48-88-60-33-12-9-29-56(53)60)77(104)96-69(78(105)89-61(70(85)97)34-14-19-39-80)68(49-23-3-1-4-24-49)50-25-5-2-6-26-50/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,105)(H,90,98)(H,91,99)(H,92,102)(H,93,100)(H,94,101)(H,95,103)(H,96,104)/t57-,61-,62-,63-,64-,65-,66-,67-,69-/m0/s1

2.1.3 InChI Key

GGAKLYWEFZCVIT-TVEKFXMRSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)C(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N

2.2 Other Identifiers

2.2.1 UNII

75FBL12IZ7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ltx-315

2.3.2 Depositor-Supplied Synonyms

1. Ltx-315

2. Ruxotemitide

3. 1345407-05-7

4. Kkwwkkwdipk-nh2

5. Ltx 315

6. Kkwwkkw-.beta.-phenyl-fk-nh2

7. 75fbl12iz7

8. Ruxotemitide [inn]

9. Unii-75fbl12iz7

10. Ltx315

11. Chembl4297628

12. Ltx 315 [who-dd]

13. K-k-w-w-k-k-w-dip-k-nh2

14. S8199

15. Ccg-270681

16. Cs-6979

17. Db12748

18. Bs-15278

19. Hy-19894

20. D84062

21. Q27266383

22. (s)-2,6-diamino-n-((5s,8s,11s,14s,17s,20s,23s,26s)-11,20,23-tris((1h-indol-3-yl)methyl)-1,30-diamino-14,17-bis(4-aminobutyl)-8-benzhydryl-5-carbamoyl-7,10,13,16,19,22,25-heptaoxo-6,9,12,15,18,21,24-heptaazatriacontan-26-yl)hexanamide

23. L-lysinamide, L-lysyl-l-lysyl-l-tryptophyl-l-tryptophyl-l-lysyl-l-lysyl-l-tryptophyl-.beta.-phenyl-l-phenylalanyl-

2.4 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₇₈H₁₀₆N₁₈O₉
Molecular Weight	1439.8 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	46
Exact Mass	1438.83901703 g/mol
Monoisotopic Mass	1438.83901703 g/mol
Topological Polar Surface Area	479 Å²
Heavy Atom Count	105
Formal Charge	0
Complexity	2670
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1