Ny-eso-1
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
Molecular Identity
Ny-eso-1
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID: 146014907
2D Structure
Properties
C83H124N16O18S2
Molecular Formula
1698.10
Molecular Weight
g/mol
1696.8721
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
558
TPSA
May have limited oral absorption
19
H-Bond Donors
21
H-Bond Acceptors
3370
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NIsomeric SMILES
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NSynonyms(12)
NY-ESO-1UNII-OGZ705E0UNNY-ESO-1 [WHO-DD]RefChem:202336OGZ705E0UNNy-eso-1(157-170)344422-47-5Ser-Leu-Leu-Met-Trp-Ile-Thr-Gln-Cys-Phe-Leu-Pro-Val-PheL-Phenylalanine, L-seryl-L-leucyl-L-leucyl-L-methionyl-L-tryptophyl-L-isoleucyl-L-threonyl-L-glutaminyl-L-cysteinyl-L-phenylalanyl-L-leucyl-L-prolyl-L-valyl-SCHEMBL29456604GLXC-22694New York esophageal squamous cell carcinoma 1
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ny-eso-1
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