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CHEBI:72313 - pasireotide aspartate

ChEBI IDCHEBI:72313
ChEBI Namepasireotide aspartate
Stars
DefinitionAn aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease.
Last Modified11 February 2013
SubmitterSteve
DownloadsMolfile
Formula2C4H7NO4.C58H66N10O9
Net Charge0
Average Mass1313.433
Monoisotopic Mass1312.57644
SMILESNCCCC[C@@H]1NC(=O)[C@@H](Cc2cnc3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C58H66N10O9.2C4H7NO4/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;2*5-2(4(8)9)1-3(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);2*2H,1,5H2,(H,6,7)(H,8,9)/t43-,46+,47+,48-,49+,50+,51+;2*2-/m100/s1
InChIKeyNEEFMPSSNFRRNC-HQUONIRXSA-N
Wikipedia
Roles Classification
Applications:
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
pasireotide aspartate (CHEBI:72313) has part pasireotide(2+) (CHEBI:72315)
pasireotide aspartate (CHEBI:72313) has role antineoplastic agent (CHEBI:35610)
pasireotide aspartate (CHEBI:72313) has role prodrug (CHEBI:50266)
pasireotide aspartate (CHEBI:72313) is a aspartate salt (CHEBI:72314)
IUPAC Name 
cyclo[(2S)-2-phenylglycyl-D-tryptophyl-6-azaniumyl-L-norleucyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-ammonioethyl)carbamoyl]oxy}-L-prolyl] bis[(2S)-2-azaniumylsuccinate]
Synonyms  Source
cyclo[(2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-aminoethyl)carbamoyl]oxy}-L-prolyl] bis-(L-aspartate)ChEBI
Pasireotide diaspartateChemIDplus
SOM230ChEBI
Brand Name  Source
SigniforChemIDplus
Manual XrefsDatabases
PasireotideWikipedia
Citations