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Substance Name: Adegrapepimut-S [USAN]
RN: 1252802-98-4
UNII: 4XQ7W02EQ0
InChIKey: QMUKFZMAYHSADK-MZDDNWLQSA-N

Classification Code

  • Antineoplastic

Molecular Formula

  • C87-H123-N19-O24

Molecular Weight

  • 1819.0377
 
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Names and Synonyms

Name of Substance

  • Adegramotide
  • Adegrapepimut-S [USAN]

Synonyms

  • Adegramotide
  • Adegramotide [INN]
  • Adegrapepimut-S
  • DSR-131617
  • Human wilms tumor protein (wt33)-(34-51)-peptide
  • L-Leucine, L-tryptophyl-L-alanyl-L-prolyl-L-valyl-L-leucyl-L-alpha-aspartyl-L-phenylalanyl-L-alanyl-L-prolyl-L-prolylglycyl-L-alanyl-L-seryl-L-alanyl-L-tyrosylglycyl-L-seryl-
  • Trp-Ala-Pro-Val-Leu-Asp-Phe-Ala-Pro-Pro-Gly-Ala-Ser-Ala-Tyr-Gly-Ser-Leu
  • UNII-4XQ7W02EQ0

Registry Numbers

CAS Registry Number

  • 1252802-98-4

FDA UNII

  • 4XQ7W02EQ0

System Generated Number

  • 1252802984

Structure Descriptors

InChI

1S/C87H123N19O24/c1-44(2)33-58(100-83(125)71(46(5)6)103-82(124)66-24-17-30-104(66)84(126)49(9)94-74(116)56(88)37-53-39-89-57-22-15-14-21-55(53)57)77(119)99-61(38-70(112)113)78(120)98-60(35-51-19-12-11-13-20-51)76(118)95-50(10)85(127)106-32-18-25-67(106)86(128)105-31-16-23-65(105)81(123)91-40-68(110)92-47(7)72(114)102-64(43-108)79(121)93-48(8)73(115)97-59(36-52-26-28-54(109)29-27-52)75(117)90-41-69(111)96-63(42-107)80(122)101-62(87(129)130)34-45(3)4/h11-15,19-22,26-29,39,44-50,56,58-67,71,89,107-109H,16-18,23-25,30-38,40-43,88H2,1-10H3,(H,90,117)(H,91,123)(H,92,110)(H,93,121)(H,94,116)(H,95,118)(H,96,111)(H,97,115)(H,98,120)(H,99,119)(H,100,125)(H,101,122)(H,102,114)(H,103,124)(H,112,113)(H,129,130)/t47-,48-,49-,50-,56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,71-/m0/s1

InChIKey

QMUKFZMAYHSADK-MZDDNWLQSA-N

Smiles

CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC(=O)[C@@H](N)Cc6c[nH]c7ccccc67)C(C)C)C(=O)O