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Nelipepimut-S

Nelipepimut-S

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Also known as: Kifgslafl, 160212-35-1, Neuvax, Neuvax vaccine, L-lysyl-l-isoleucyl-l-phenylalanylglycyl-l-seryl-l-leucyl-l-alanyl-l-phenylalanyl-l-leucine, Nelipepimut-s [usan]

Molecular Formula

C₅₀H₇₈N₁₀O₁₁

Molecular Weight

995.2 g/mol

InChI Key

AHOKKYCUWBLDST-QYULHYBRSA-N

Nelipepimut-S is a cancer vaccine comprised of a human leukocyte antigen (HLA) A2/A3 restricted HER2/neu (human epidermal growth factor receptor 2; ErbB2) nonapeptide derived from the extracellular domain of the HER2 protein, with potential immunomodulating and antineoplastic activities. Upon intradermal injection, nelipepimut-S may induce a specific cytotoxic T-lymphocyte (CTL) response against HER2/neu-expressing tumor cells. HER2/neu, a tumor-associated antigen and a member of the epidermal growth factor receptor family of tyrosine kinases, is overexpressed in various tumor cell types and plays a key role in tumorigenesis.

1 2D Structure

Nelipepimut-S

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C50H78N10O11/c1-8-31(6)42(60-44(64)35(52)21-15-16-22-51)49(69)58-37(25-33-17-11-9-12-18-33)45(65)53-27-41(62)55-40(28-61)48(68)57-36(23-29(2)3)46(66)54-32(7)43(63)56-38(26-34-19-13-10-14-20-34)47(67)59-39(50(70)71)24-30(4)5/h9-14,17-20,29-32,35-40,42,61H,8,15-16,21-28,51-52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,64)(H,70,71)/t31-,32-,35-,36-,37-,38-,39-,40-,42-/m0/s1

2.1.3 InChI Key

AHOKKYCUWBLDST-QYULHYBRSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCCN)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. E75 Her2 Peptide

2. Her2 (369-377)

3. Her2 Peptide (369-377)

4. Nelipepimut-5

2.2.2 Depositor-Supplied Synonyms

1. Kifgslafl

2. 160212-35-1

3. Neuvax

4. Neuvax Vaccine

5. L-lysyl-l-isoleucyl-l-phenylalanylglycyl-l-seryl-l-leucyl-l-alanyl-l-phenylalanyl-l-leucine

6. Nelipepimut-s [usan]

7. Unii-7m0a29cd8b

8. E75 Peptide

9. 7m0a29cd8b

10. Chembl386200

11. Dtxsid80166835

12. Bdbm50409332

13. E-75

14. Her-2(369-377)

15. Hy-106204

16. Cs-0025241

17. Q27268544

18. (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[(2s,3s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic Acid

19. Human Receptor Tyrosine-protein Kinase Erbb-2 (proto-oncogene Neu, Tyrosine Kinase- Type Cell Surface Receptor Her2, Cd340)-(347-355)-peptide

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₇₈N₁₀O₁₁
Molecular Weight	995.2 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	32
Exact Mass	994.58515334 g/mol
Monoisotopic Mass	994.58515334 g/mol
Topological Polar Surface Area	342 Å²
Heavy Atom Count	71
Formal Charge	0
Complexity	1720
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

4 Drug and Medication Information

4.1 Drug Indication

Investigated for use/treatment in prostate cancer and breast cancer.

5 Pharmacology and Biochemistry

5.1 Mechanism of Action

NeuVax is a HER2/neu peptide-based T-cell immunotherapy aimed at preventing disease recurrence and prolonging survival in cancer patients that have tumors which express the HER2/neu oncoprotein. To date, clinical study results have demonstrated that NeuVax significantly reduces the rate of cancer recurrence while showing minimal side effects. [Apthera Press release]