Plocabulin
[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
Molecular Identity
Plocabulin
[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID: 57788271
2D Structure
Properties
C31H45N3O7
Molecular Formula
571.70
Molecular Weight
g/mol
571.3258
Exact Mass
Da
5.6
XLogP
Above Lipinski threshold
146
TPSA
May have limited oral absorption
3
H-Bond Donors
7
H-Bond Acceptors
1090
Complexity
SMILES
Canonical SMILES
SMILES: CC=CCC(CC=CNC(=O)C(C(C)(C)C)NC(=O)C=CC=CC(=CC(C)C1CC=C(C(=O)O1)OC)C)OC(=O)NIsomeric SMILES
SMILES: C/C=C\C[C@@H](C/C=C\NC(=O)[C@H](C(C)(C)C)NC(=O)/C=C\C=C/C(=C/[C@H](C)[C@@H]1CC=C(C(=O)O1)OC)/C)OC(=O)NSynonyms(20)
PlocabulinPM-060184960210-99-5PM060184J3.348.355D52Y8L60CR7plocabulinaplocabuline2,4,6-Nonatrienamide, N-((1S)-1-((((1Z,4S,6Z)-4-((aminocarbonyl)oxy)-1,6-octadien-1-yl)amino)carbonyl)-2,2-dimethylpropyl)-8-((2S)-3,6-dihydro-5-methoxy-6-oxo-2H-pyran-2-yl)-6-methyl-, (2Z,4Z,6E,8S)-plocabulinumRefChem:174906(1Z,4S,6Z)-1-((2S)-2-((2Z,4Z,6E,8S)-8-((2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)-6-methylnona-2,4,6-trienamido)-3,3-dimethylbutanamido)octa-1,6-dien-4-yl carbamatePlocabulin [INN]UNII-52Y8L60CR7[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
Data from PubChem (NCBI)
This platform is for informational purposes only and does not constitute medical advice. Always consult a qualified healthcare professional.
Drug Network
Trials and conditions connected to Plocabulin
Loading drug network...