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Chemical structure of A 779

GC11004

A 779

Also known as (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

A 779 is a potent and selective angiotensin-(1-7)/Mas receptor antagonist with an IC50 value of 0·3nM

ChemicalCAS159432-28-7MW872.97FormulaC39H60N12O11
CAS number
159432-28-7
Molecular weight
872.97
Formula
C39H60N12O11
Solubility
≥ 29·1mg/mL in Water with gentle warming
InChIKey
GZSZZUXDAPDPOR-NGIFJXEWSA-N
Catalogue number
GC11004
Brand
GLPBIO
Computed properties PubChem CID 10169886 · XLogP -3.3 · TPSA 389 Ų · H-bond donors 13
XLogP
-3.3
TPSA
389 Ų
H-bond donors
13
H-bond acceptors
14
Rotatable bonds
26
Heavy atoms
62

SMILES CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

Computed descriptors from PubChem (CID 10169886), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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