Lonodelestat
3-[(3R,9S,12S,15S,18S,24S,30S,33S,36S,39S,42S,45S,48S)-12-(4-aminobutyl)-15-(3-amino-3-oxopropyl)-30-[(2S)-butan-2-yl]-39-[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-36-methyl-45-octyl-2,8,11,14,17,23,29,32,35,38,41,44,47-tridecaoxo-1,7,10,13,16,22,28,31,34,37,40,43,46-tridecazapentacyclo[46.3.0.03,7.018,22.024,28]henpentacontan-42-yl]propanoic acid
Molecular Identity
Lonodelestat
3-[(3R,9S,12S,15S,18S,24S,30S,33S,36S,39S,42S,45S,48S)-12-(4-aminobutyl)-15-(3-amino-3-oxopropyl)-30-[(2S)-butan-2-yl]-39-[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-36-methyl-45-octyl-2,8,11,14,17,23,29,32,35,38,41,44,47-tridecaoxo-1,7,10,13,16,22,28,31,34,37,40,43,46-tridecazapentacyclo[46.3.0.03,7.018,22.024,28]henpentacontan-42-yl]propanoic acid
PubChem CID: 71532754
2D Structure
Properties
C71H111N15O19
Molecular Formula
1478.70
Molecular Weight
g/mol
1477.8181
Exact Mass
Da
-0.7
XLogP
Drug-like (Lipinski: < 5)
510
TPSA
May have limited oral absorption
15
H-Bond Donors
20
H-Bond Acceptors
3050
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CC6=CC=C(C=C6)O)CCCCN)CCC(=O)N)C(C)CC)CO)C)C(C)O)CCC(=O)OIsomeric SMILES
SMILES: CCCCCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@@H]4C(=O)N5CCC[C@H]5C(=O)N1)CC6=CC=C(C=C6)O)CCCCN)CCC(=O)N)[C@@H](C)CC)CO)C)[C@@H](C)O)CCC(=O)OSynonyms(20)
Lonodelestat906547-89-55SD2VOV3MF1,13-Anhydro(L-alanyl-L-seryl-L-isoleucyl-L-prolyl-lprolyl-L-glutaminyl-L-lysyl-L-tyrosyl-D-prolyl-L-prolyl-(2S)-2-aminodecanoyl-L-alpha-glutamyl-L-threonine)Cyclo(L-alanyl-L-seryl-L-isoleucyl-L-prolyl-L-prolyl-L-glutaminyl-L-lysyl-L-tyrosyl-D-prolyl-L-prolyl-(2S)-2-aminodecanoyl-L-alpha-glutamyl-L-threonyl)RefChem:154061Lonodelestat [INN]UNII-5SD2VOV3MFPOL6014orb1690158SCHEMBL29359789GTPL11275BDBM771607HY-P3293POL-6014
Data from PubChem (NCBI)
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