Pasireotide
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
Molecular Identity
Pasireotide
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
PubChem CID: 9941444
Pasireotide is a six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease. It has a role as an antineoplastic agent. It is a homodetic cyclic peptide and a peptide hormone. It is a conjugate base of a pasireotide(2+).
2D Structure
Properties
C58H66N10O9
Molecular Formula
1047.20
Molecular Weight
g/mol
1046.5014
Exact Mass
Da
4.7
XLogP
Drug-like (Lipinski: < 5)
281
TPSA
May have limited oral absorption
9
H-Bond Donors
11
H-Bond Acceptors
1940
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Pasireotide396091-73-9SOM-230SOM230SOM 230pasireotidapasireotidumCHEBI:7231298H1T17066Cyclo((4R)-4-(2-aminoethylcarbamoyloxy)-L-prolyl-L-phenylglycyl-D-tryptophyl-L-lysyl-4-O-benzyl-L-tyrosyl-L-phenylalanyl-)cyclo[(2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-aminoethyl)carbamoyl]oxy}-L-prolyl]DTXSID501026040((3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-((4-(phenylmethoxy)phenyl)methyl)-3-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosan-20-yl) N-(2-aminoethyl)carbamate[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[[4-(phenylmethoxy)phenyl]methyl]-3-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamatecyclo((2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-(((2-aminoethyl)carbamoyl)oxy)-L-prolyl)
Data from PubChem (NCBI)
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