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Substance Name: Pelidotin [USAN]
RN: 1438849-92-3
UNII: N4K9I5QJ3J
InChIKey: ZCVADMAHIVUDQZ-KPFOCBPESA-O

Classification Code

  • Oncology

Molecular Formula

  • C68-H101-N12-O14-S.C4-H3-N-O2

Molecular Weight

  • 1440.7625
 
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Names and Synonyms

Name of Substance

  • Pelidotin [USAN]

Synonyms

  • (3RS)-1-(6-(((2S)-1-(((2S)-5-(carbamoylamino)-1-(4-((((1-(((2S)-1-(((3R,4S,5S)-3-methoxy-1-((2S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(((1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl)amino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)(methyl)amino)-3-methyl-1-oxobutan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)carbamoyl)oxy)methyl)anilino)-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-6-oxohexyl)-2,5-dioxopyrrolidin-3-yl
  • Pelidotin
  • PF-06424469
  • UNII-N4K9I5QJ3J

Registry Numbers

CAS Registry Number

  • 1438849-92-3

FDA UNII

  • N4K9I5QJ3J

System Generated Number

  • 1438849923

Structure Descriptors

InChI

1S/C68H101N12O14S.C4H3NO2/c1-13-43(6)58(51(92-11)39-55(84)79-36-21-25-50(79)59(93-12)44(7)60(85)74-49(63-70-34-37-95-63)38-45-22-16-14-17-23-45)78(10)64(88)57(42(4)5)76-65(89)68(8,9)77-67(91)94-40-46-27-29-47(30-28-46)72-61(86)48(24-20-33-71-66(69)90)73-62(87)56(41(2)3)75-52(81)26-18-15-19-35-80-53(82)31-32-54(80)83;6-3-1-2-4(7)5-3/h14,16-17,22-23,27-31,34,37,41-44,48-51,56-59H,13,15,18-21,24-26,32-33,35-36,38-40H2,1-12H3,(H,72,86)(H,73,87)(H,74,85)(H,75,81)(H,76,89)(H,77,91)(H3,69,71,90);1-2H,(H,5,6,7)/q-1;/p+1/t43-,44+,48-,49-,50-,51+,56-,57-,58-,59+;/m0./s1

InChIKey

ZCVADMAHIVUDQZ-KPFOCBPESA-O

Smiles

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C[CH-]C5=O)C(C)C)cc4)C(C)C.O=C6[NH2+]C(=O)C=C6