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Substance Name: Tigapotide triflutate [USAN]
RN: 848084-84-4
UNII: 6227JFW01C
InChIKey: PNJSAKBBGRRTHL-RBUYSXEJSA-N

Note

  • A synthetic peptide corresponding to amino acids 31-45 of PSP94 (prostate secretory protein) that inhibits matrix metalloproteinase-9 secretion.

Molecular Formula

  • C82-H119-N21-O34-S3.C2-H-F3-O2

Molecular Weight

  • 2153.175
 

Classification Code

  • Treatment of Metastatic Hormone Refractory Prostate Cancer
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Names and Synonyms

Name of Substance

  • Tigapotide triflutate [USAN]

Synonyms

  • PCK3145
  • Tigapotide triflutate
  • UNII-6227JFW01C

Registry Numbers

CAS Registry Number

  • 848084-84-4

FDA UNII

  • 6227JFW01C

System Generated Number

  • 0848084844

Structure Descriptors

InChI

1S/C82H119N21O34S3.C2HF3O2/c1-35(104)64(100-69(123)48(17-20-58(84)112)90-73(127)52(93-68(122)46(83)16-21-60(114)115)25-43-28-86-47-11-9-8-10-45(43)47)79(133)96-54(27-63(120)121)75(129)95-53(26-59(85)113)74(128)97-55(29-138-32-87-39(5)108)76(130)92-49(18-22-61(116)117)70(124)101-65(36(2)105)80(134)99-57(31-140-34-89-41(7)110)78(132)102-66(37(3)106)81(135)98-56(30-139-33-88-40(6)109)77(131)94-51(24-42-12-14-44(111)15-13-42)72(126)91-50(19-23-62(118)119)71(125)103-67(38(4)107)82(136)137;3-2(4,5)1(6)7/h8-15,28,35-38,46,48-57,64-67,86,104-107,111H,16-27,29-34,83H2,1-7H3,(H2,84,112)(H2,85,113)(H,87,108)(H,88,109)(H,89,110)(H,90,127)(H,91,126)(H,92,130)(H,93,122)(H,94,131)(H,95,129)(H,96,133)(H,97,128)(H,98,135)(H,99,134)(H,100,123)(H,101,124)(H,102,132)(H,103,125)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,136,137);(H,6,7)/t35-,36-,37-,38-,46+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,64+,65+,66+,67+;/m1./s1

InChIKey

PNJSAKBBGRRTHL-RBUYSXEJSA-N

Smiles

C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCNC(=O)C)NC(=O)[C@@H](NC(=O)[C@H](CSCNC(=O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSCNC(=O)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O.OC(=O)C(F)(F)F