Nendratareotide Uzatansine
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
Molecular Identity
Nendratareotide Uzatansine
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
PubChem CID: 118634103
2D Structure
Properties
C83H109ClN14O20S4
Molecular Formula
1786.60
Molecular Weight
g/mol
1784.6514
Exact Mass
Da
3.7
XLogP
Drug-like (Lipinski: < 5)
613
TPSA
May have limited oral absorption
15
H-Bond Donors
26
H-Bond Acceptors
3650
Complexity
SMILES
Canonical SMILES
SMILES: CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSSCC(C(=O)N)NC(=O)C5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5)C(C)O)CCCCN)CC6=CNC7=CC=CC=C76)CC8=CC=C(C=C8)O)NC(=O)C(CC9=CC=CC=C9)N)C)C)OC)(NC(=O)O2)OIsomeric SMILES
SMILES: C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@@H](C(=O)N)NC(=O)[C@@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)[C@@H](C)O)CCCCN)CC6=CNC7=CC=CC=C76)CC8=CC=C(C=C8)O)NC(=O)[C@@H](CC9=CC=CC=C9)N)C)\C)OC)(NC(=O)O2)OSynonyms(18)
Nendratareotide uzatansineNendratareotide uzatansine [INN]PEN-221L8993M383EPeptide-drug conjugate combining ((Tyr3,Cys8) octreotate amide) and N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl) maytansinePeptide-drug conjugate combining [(Tyr3,Cys8) octreotate amide] and N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl) maytansineRefChem:165058SSTR2PEN-221PEN221PEN 221SSTR2-targeting Protein/DM1 Conjugate PEN-2211853254-97-3UNII-L8993M383Eorb1983821CHEMBL4650335
Data from PubChem (NCBI)
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