vintafolide
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular Identity
vintafolide
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID: 25014653
2D Structure
Properties
C86H109N21O26S2
Molecular Formula
1917.00
Molecular Weight
g/mol
1915.7294
Exact Mass
Da
-6.7
XLogP
Drug-like (Lipinski: < 5)
768
TPSA
May have limited oral absorption
23
H-Bond Donors
36
H-Bond Acceptors
4470
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
vintafolide742092-03-1EC14536O410ZD4IEC-145DTXSID201030294vintafolidumRefChem:194302L01CA06DTXCID001515391Folate-Vinca Alkaloid Conjugate EC145(2S)-5-((2S)-1-((2S)-5-carbamimidamido-1-((2S)-3-carboxy-1-((2S)-3-carboxy-1-((1R)-1-carboxy-2-(2-(N-((((1R,9R,10S,11R,12R,19R)-12-ethyl-4-((13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo(13.3.1.04,12.05,10)nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,13-tetraen-10-yl)-hydroxymethylidene)amino)-C-hydroxycarbonimidoyl)oxyethyldisulfanyl)ethyl)imino-1-hydroxypropan-2-yl)imino-1-hydroxypropan-2-yl)imino-1-hydroxypentan-2-yl)imino-3-carboxy-1-hydroxypropan-2-yl)imino-5-hydroxy-2-((4-((4-hydroxy-2-imino-1H-pteridin-6-yl)methylamino)benzoyl)amino)pentanoic acidvintafolidaVynfinitVintafolide [USAN:INN]
Data from PubChem (NCBI)
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