Satoreotide Trizoxetan
5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
Molecular Identity
Satoreotide Trizoxetan
5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
PubChem CID: 119058041
2D Structure
Properties
C73H95ClN18O21S2
Molecular Formula
1660.20
Molecular Weight
g/mol
1658.6049
Exact Mass
Da
-8.2
XLogP
Drug-like (Lipinski: < 5)
657
TPSA
May have limited oral absorption
20
H-Bond Donors
27
H-Bond Acceptors
3340
Complexity
SMILES
Canonical SMILES
SMILES: CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC=C(C=C2)NC(=O)N)CC3=CC=C(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)CCC(C(=O)O)N6CCN(CCN(CC6)CC(=O)O)CC(=O)O)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N)OIsomeric SMILES
SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CC=C(C=C2)NC(=O)N)CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)CCC(C(=O)O)N6CCN(CCN(CC6)CC(=O)O)CC(=O)O)C(=O)N[C@H](CC7=CC=C(C=C7)O)C(=O)N)OSynonyms(20)
Satoreotide trizoxetanNODAGA-JR11Ops202JR-11-NODAGASatoreotide trizoxetan [INN]satoreotida trizoxetanOPS-2023M7TX701A4UNII-3M7TX701A41638746-88-9D-Tyrosinamide, N-(4-(4,7-bis(carboxymethyl)octahydro-1H-1,4,7-triazonin-1-yl)-4-carboxy-1-oxobutyl)-4-chloro-L-phenylalanyl-D-cysteinyl-4-((((4S)-hexahydro-2,6-dioxo-4-pyrimidinyl)carbonyl)amino)-L-phenylalanyl-4-((aminocarbonyl)amino)-D-phenylalanyD-TYROSINAMIDE, N-(4-(4,7-BIS(CARBOXYMETHYL)OCTAHYDRO-1H-1,4,7-TRIAZONIN-1-YL)-4-CARBOXY-1-OXOBUTYL)-4-CHLORO-L-PHENYLALANYL-D-CYSTEINYL-4-((((4S)-HEXAHYDRO-2,6-DIOXO-4-PYRIMIDINYL)CARBONYL)AMINO)-L-PHENYLALANYL-4-((AMINOCARBONYL)AMINO)-D-PHENYLALANYL-L-LYSYL-L-THREONYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULFIDES2,S7-Cyclo(N-((4RS)-4-(4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl)-4-carboxybutanoyl)-4-chloro-L-phenylalanyl-D-cysteinyl-4-((4S)-2,6-dioxo-1,3-diazinane-4-carboxamido)-L-phenylalanyl-4-(carbamoylamino)-D-phenylalanyl-L-lysyl-L-threonyl-L-cysteinylS2,S7-CYCLO(N-((4RS)-4-(4,7-BIS(CARBOXYMETHYL)-1,4,7-TRIAZONAN-1-YL)-4-CARBOXYBUTANOYL)-4-CHLORO-L-PHENYLALANYL-D-CYSTEINYL-4-((4S)-2,6-DIOXO-1,3-DIAZINANE-4-CARBOXAMIDO)-L-PHENYLALANYL-4-(CARBAMOYLAMINO)-D-PHENYLALANYL-L-LYSYL-L-THREONYL-L-CYSTEINYL-D-TYROSINAMIDE)satoreotidum trizoxetanum
Data from PubChem (NCBI)
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