Soblidotin
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
Molecular Identity
Soblidotin
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID: 6918315
Soblidotin is a tetrapeptide derivative of dolastatin 10. It is an inhibitor of tubulin polymerization which exhibits potent antitumor activity. It has a role as an antineoplastic agent, a microtubule-destabilising agent and an apoptosis inducer. It is functionally related to a L-valine and a 2-phenylethylamine.
2D Structure
Properties
C39H67N5O6
Molecular Formula
702.00
Molecular Weight
g/mol
701.5091
Exact Mass
Da
5.2
XLogP
Above Lipinski threshold
121
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
1060
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NCCC2=CC=CC=C2)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)CIsomeric SMILES
SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)NCCC2=CC=CC=C2)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CSynonyms(20)
SoblidotinAuristatin PE149606-27-9Tzt-1027SoblidotinaSoblidotineDQC51A0WQHTzt 1027(2S)-2-[[(2S)-2-(Dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamideCHEBI:32135DTXSID901031350L-Valinamide, N,N-dimethyl-L-valyl-N-((1S,2R)-2-methoxy-4-((2S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-((2-phenylethyl)amino)propyl)-1-pyrrolidinyl)-1-((1S)-1-methylpropyl)-4-oxobutyl)-N-methyl-L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2-phenylethyl)amino]propyl]-1-pyrrolidinyl]-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-N(2)-(N,N-Dimethyl-valyl)-N-(2-methoxy-4-(2-(1-methoxy-2-methyl-3-oxo-3-((2-phenylethyl)amino)propyl)-1-pyrrolidinyl)-1-(1-methylpropyl)-4-oxobutyl)-N-methyl-valinamidesoblidotinum
Data from PubChem (NCBI)
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