alpha-Casozepine
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Molecular Identity
alpha-Casozepine
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID: 10351433
2D Structure
Properties
C60H94N14O16
Molecular Formula
1267.50
Molecular Weight
g/mol
1266.6972
Exact Mass
Da
-0.8
XLogP
Drug-like (Lipinski: < 5)
510
TPSA
May have limited oral absorption
17
H-Bond Donors
18
H-Bond Acceptors
2410
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(19)
alpha-Casozepinelactium117592-45-7I24KIH8EZSZYLKENERefChem:111116UNII-I24KIH8EZS(2S,5S,8S,11S,14S)-11-(3-amino-3-oxopropyl)-14-((2S,5S,11S,14S)-14-amino-5-(4-hydroxybenzyl)-15-(4-hydroxyphenyl)-2,11-diisobutyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecanamido)-2-(3-guanidinopropyl)-5,8-diisobutyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazaheptadecanedioic acid|A-Casozepine.ALPHA.-CASOZEPINEorb1698537SCHEMBL22413050SCHEMBL29370080ALPHA-CASOZEPINE [WHO-DD]HY-P2602
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to alpha-Casozepine
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