Reltecimod

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Also known as: 1447799-33-8, Reltecimod [inn], Reltecimod [usan], Ab103, U00j02uy29, (5s,8s,11s,14s,17s,20s,23r)-5-((s)-1-((s)-2-((r)-2-aminopropanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxamido)-20-(carboxymethyl)-17-(4-hydroxybenzyl)-8-isobutyl-11-isopropyl-14,23-dimethyl-6,9,12,15,18,21-hexaoxo-2-thia-7,10,13,16,19,22-hexaazatetracosan-24-oic acid

Molecular Formula

C₄₆H₇₂N₁₀O₁₅S

Molecular Weight

1037.2 g/mol

InChI Key

VRNHFZYMPDKTBS-WYUJEMNCSA-N

FDA UNII

U00J02UY29

Reltecimod is under investigation in clinical trial NCT02469857 (Phase III Efficacy and Safety Study of AB103 in the Treatment of Patients With Necrotizing Soft Tissue Infections).

1 2D Structure

Reltecimod

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1

2.1.3 InChI Key

VRNHFZYMPDKTBS-WYUJEMNCSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C)N

2.1.5 Isomeric SMILES

C[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

U00J02UY29

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ab103

2. Ab103 Peptide

3. P2ta Peptide

4. Spmlvayd

2.3.2 Depositor-Supplied Synonyms

1. 1447799-33-8

2. Reltecimod [inn]

3. Reltecimod [usan]

4. Ab103

5. U00j02uy29

6. (5s,8s,11s,14s,17s,20s,23r)-5-((s)-1-((s)-2-((r)-2-aminopropanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxamido)-20-(carboxymethyl)-17-(4-hydroxybenzyl)-8-isobutyl-11-isopropyl-14,23-dimethyl-6,9,12,15,18,21-hexaoxo-2-thia-7,10,13,16,19,22-hexaazatetracosan-24-oic Acid

7. Reltecimod (usan/inn)

8. Reltecimod [usan:inn]

9. Unii-u00j02uy29

10. Chembl3989950

11. Hy-p1698

12. Cs-0090321

13. D11281

14. Q27290502

15. D-alanyl(human T-cell-specific Surface Glycoprotein Cd28-(8-15)-peptidyl)-d-alanine

16. D-alanine, D-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-.alpha.-aspartyl-

17. D-alanine, D-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-alpha-aspartyl-

18. D-alanyl-(t-cell-specific Surface Glycoprotein Cd28-(8-15)- Peptide)-d-alanine:d-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-.alpha.-aspartyl-d-alanine Immunomodulator

19. D-alanyl-(t-cell-specific Surface Glycoprotein Cd28-(8-15)- Peptide)-d-alanine:d-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-alpha-aspartyl-d-alanine Immunomodulator

20. D-alanyl-l-seryl-l-prolyl-l-methionyl-l-leucyl-l-valyl-l-alanyl-l-tyrosyl-l-aspartyl-d-alanine

2.4 Create Date

2013-08-12

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₇₂N₁₀O₁₅S
Molecular Weight	1037.2 g/mol
XLogP3	-2.7
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	29
Exact Mass	1036.48993280 g/mol
Monoisotopic Mass	1036.48993280 g/mol
Topological Polar Surface Area	420 Å²
Heavy Atom Count	72
Formal Charge	0
Complexity	1920
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1