Endothelin-1
(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular Identity
Endothelin-1
(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID: 16212950
2D Structure
Properties
C109H159N25O32S5
Molecular Formula
2491.90
Molecular Weight
g/mol
2491.0220
Exact Mass
Da
-3.7
XLogP
Drug-like (Lipinski: < 5)
1040
TPSA
May have limited oral absorption
32
H-Bond Donors
40
H-Bond Acceptors
5300
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Endothelin-1L-cysteinyl-L-seryl-L-cysteinyl-L-seryl-L-seryl-L-leucyl-L-methionyl-L-alpha-aspartyl-L-lysyl-L-alpha-glutamyl-L-cysteinyl-L-valyl-L-tyrosyl-L-phenylalanyl-L-cysteinyl-L-histidyl-L-leucyl-L-alpha-aspartyl-L-isoleucyl-L-isoleucyl-L-tryptophan (1->15),(3->11)-bis(disulfide)Big Endothelin 1Preproendothelin 1Endothelin Type 1Endothelin-1, BigProendothelin-1 precursorRefChem:425670Proendothelin 1 PrecursorPrecursor, Proendothelin-1117399-94-72K62B8Z6XFEndothelin (porcine)Endothelin 1 (human)Endothelin 1 (pig)
Data from PubChem (NCBI)
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Trials and conditions connected to Endothelin-1
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