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

GC69171

Glucocorticoid receptor agonist-1 Ala-Ala-Mal

Also known as (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide

Glucocorticoid receptor agonist-1 Ala-Ala-Mal (Compound 88) is a glucocorticoid and an agonist of the glucocorticoid receptor· It can be conjugated with Adalimumab to prepare ADCs

ChemicalCAS2166376-51-6MW862.96FormulaC48H54N4O11
CAS number
2166376-51-6
Molecular weight
862.96
Formula
C48H54N4O11
Solubility
DMSO ： 110 mg/mL (127·47 mM; Need ultrasonic)
InChIKey
STCNTKNIXVQMDF-ZYKKSPNHSA-N
Catalogue number
GC69171
Brand
GLPBIO
Computed properties PubChem CID 134491695 · XLogP 2.5 · TPSA 218 Ų · H-bond donors 5
XLogP
2.5
TPSA
218 Ų
H-bond donors
5
H-bond acceptors
11
Rotatable bonds
13
Heavy atoms
63

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)CO)C)O)C)NC(=O)CCN8C(=O)C=CC8=O

Computed descriptors from PubChem (CID 134491695), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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