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Substance Name: Balixafortide [INN]
RN: 1051366-32-5
UNII: PRC974M49B
InChIKey: UUTLJGUXRVWOSI-YYXAXUJHSA-N

Note

  • A CXCR4 antagonist.

Molecular Formula

  • C80-H112-N22-O21-S2

Molecular Weight

  • 1782.0298
 
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Names and Synonyms

Results Name

  • Balixafortide [INN]

Name of Substance

  • Balixafortide

Synonyms

  • Ala-cys-ser-ala-pro-arg-tyr-cys-tyr-gln-lys-pro-pro-tyr-his cyclic (2->9)-disulfide
  • Balixafortide
  • Balixafortide [INN]
  • Cyclo(L-alanyl-L-cysteinyl-L-seryl-L-alanyl-D-prolyl-(2S)-2,4-diaminobutanoyl-L-arginyl-L-tyrosyl-L-cysteinyl-L-tyrosyl-L-glutaminyl-L-lysyl-D-prolyl-L-prolyl-L-tyrosyl-L-histidyl), cyclic (2->9)-disulfide
  • UNII-PRC974M49B

Registry Numbers

CAS Registry Number

  • 1051366-32-5

FDA UNII

  • PRC974M49B

System Generated Number

  • 1051366325

Structure Descriptors

InChI

1S/C80H112N22O21S2/c1-42(82)65(108)98-59-39-124-125-40-60(99-70(113)55(34-45-16-22-49(105)23-17-45)93-66(109)51(10-5-29-87-80(84)85)91-74(117)61-11-6-30-100(61)76(119)43(2)89-71(114)58(38-103)97-73(59)116)72(115)94-54(33-44-14-20-48(104)21-15-44)68(111)90-52(26-27-64(83)107)67(110)92-53(9-3-4-28-81)77(120)102-32-8-13-63(102)78(121)101-31-7-12-62(101)75(118)95-56(35-46-18-24-50(106)25-19-46)69(112)96-57(79(122)123)36-47-37-86-41-88-47/h14-25,37,41-43,51-63,103-106H,3-13,26-36,38-40,81-82H2,1-2H3,(H2,83,107)(H,86,88)(H,89,114)(H,90,111)(H,91,117)(H,92,110)(H,93,109)(H,94,115)(H,95,118)(H,96,112)(H,97,116)(H,98,108)(H,99,113)(H,122,123)(H4,84,85,87)/t42-,43-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1

InChIKey

UUTLJGUXRVWOSI-YYXAXUJHSA-N

Smiles

C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](Cc6ccc(cc6)O)C(=O)N[C@@H](Cc7c[nH]cn7)C(=O)O)Cc8ccc(cc8)O)CCCNC(=N)N