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Also known as: 931395-42-5, L-arginyl-l-isoleucyl-l-valyl-l-prolyl-l-alaninamide, Rivpa, Sgx94, Sgx942, Dusquetide (usan/inn)

Molecular Formula

C₂₅H₄₇N₉O₅

Molecular Weight

553.7 g/mol

InChI Key

ZUJBBVJXXYRPFS-DYKIIFRCSA-N

Dusquetide is a synthetic, 5-amino acid peptide and Innate Defense Regulator (IDR), with immunomodulating, anti-inflammatory, anti-infective and anti-mucositis activities. Upon intravenous administration, dusquetide binds to the ZZ domain of sequestosome-1, also called p62, and activates regulatory signaling transduction pathways involved in the modulation of the innate immune system, such as those mediated by mitogen-activated protein kinase (MAPK) p38 and CCAAT-enhancer-binding protein. This agent promotes monocyte and macrophage recruitment to, and accelerates healing in damaged and infected tissue; it suppresses inflammation through the regulation of the expression of multiple cytokines. This agent may prevent or decrease chemo- or radiotherapy-induced mucositis as well as other types of infection. p62, an intracellular adaptor protein that functions downstream of certain signaling receptors, plays a key role in the activation of the innate immune system.

1 2D Structure

Dusquetide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t14-,15-,16-,17-,18-,19-/m0/s1

2.1.3 InChI Key

ZUJBBVJXXYRPFS-DYKIIFRCSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCN=C(N)N)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Sgx94 Peptide

2.2.2 Depositor-Supplied Synonyms

1. 931395-42-5

2. L-arginyl-l-isoleucyl-l-valyl-l-prolyl-l-alaninamide

3. Rivpa

4. Sgx94

5. Sgx942

6. Dusquetide (usan/inn)

7. Arg-ile-val-pro-ala-nh2

8. Sgx-94

9. Chembl3545314

10. Schembl16671001

11. Imx-942

12. Sgx-942

13. Hy-p2076

14. Cs-0107857

15. J3.575.671j

16. D11751

17. Q27280772

18. (2s)-1-[(2s)-2-[[(2s,3s)-2-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-n-[(2s)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

2.3 Create Date

2013-09-30

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₄₇N₉O₅
Molecular Weight	553.7 g/mol
XLogP3	-2.7
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	15
Exact Mass	553.37001563 g/mol
Monoisotopic Mass	553.37001563 g/mol
Topological Polar Surface Area	241 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	906
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1