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Chemical structure of Glucocorticoid receptor agonist-1 phosphate Ala-Ala-Mal

GC69172

Glucocorticoid receptor agonist-1 phosphate Ala-Ala-Mal

Also known as [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate

Glucocorticoid receptor agonist-1 phosphate Ala-Ala-Mal is a type of glucocorticoid receptor agonist· It can be used for anti-CD40 antibody-drug conjugate (ADC) therapy and in research related to inflammation and immune regulation

ChemicalCAS2345732-89-8MW928.92FormulaC47H53N4O14P
CAS number
2345732-89-8
Molecular weight
928.92
Formula
C47H53N4O14P
Solubility
DMSO ： 100 mg/mL (107·65 mM; Need ultrasonic)
InChIKey
PCHXBKCIRQOZOP-OWXFDGHLSA-N
Catalogue number
GC69172
Brand
GLPBIO
Computed properties PubChem CID 148877106 · XLogP 1.5 · TPSA 264 Ų · H-bond donors 6
XLogP
1.5
TPSA
264 Ų
H-bond donors
6
H-bond acceptors
14
Rotatable bonds
14
Heavy atoms
66

SMILES C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC=CC(=C1)CC2=CC=C(C=C2)[C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@@]7([C@H]6[C@H](C[C@@]5([C@@]4(O3)C(=O)COP(=O)(O)O)C)O)C)NC(=O)CN8C(=O)C=CC8=O

Computed descriptors from PubChem (CID 148877106), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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