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Chemical structure of A20FMDV2

GC74346

A20FMDV2

Also known as (3S)-4-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

A20FMDV2 is a selective αvβ6 integrin inhibitor (IC50: 3 nM), with an activity 1,000-fold more selective for αvβ6 than for other RGD-directed integrins (αvβ3, αvβ5, and α5β1)

ChemicalCAS932699-03-1MW2163.48FormulaC93H163N31O28
CAS number
932699-03-1
Molecular weight
2163.48
Formula
C93H163N31O28
Solubility
H2O ： ≥ 100 mg/mL (46·22 mM)
InChIKey
BIPRZBFRCFOBDQ-KAGUSELOSA-N
Catalogue number
GC74346
Brand
GLPBIO
Computed properties PubChem CID 44576231 · XLogP -12.1 · TPSA 987 Ų · H-bond donors 33
XLogP
-12.1
TPSA
987 Ų
H-bond donors
33
H-bond acceptors
32
Rotatable bonds
74
Heavy atoms
152

SMILES C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N)O

Computed descriptors from PubChem (CID 44576231), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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