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Chemical structure of Glucocorticoid receptor agonist-2 Ala-Ala-Mal

GC69174

Glucocorticoid receptor agonist-2 Ala-Ala-Mal

Also known as (2S)-N-[(2S)-1-[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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]phenoxy]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide

The glucocorticoid receptor agonist-2 Ala-Ala-Mal (compound 79) can be used to synthesize anti-inflammatory ADC molecules· Glucocorticoid receptor agonist-2 Ala-Ala-Mal is the active reference compound for ABBV-3373

ChemicalCAS2166376-64-1MW900.92FormulaC47H50F2N4O12
CAS number
2166376-64-1
Molecular weight
900.92
Formula
C47H50F2N4O12
InChIKey
KRZIDULFZLGQNC-IVNSWYEUSA-N
Catalogue number
GC69174
Brand
GLPBIO
Computed properties PubChem CID 134491744 · XLogP 2.8 · TPSA 227 Ų · H-bond donors 5
XLogP
2.8
TPSA
227 Ų
H-bond donors
5
H-bond acceptors
14
Rotatable bonds
13
Heavy atoms
65

SMILES C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC(=CC=C1)OC2=CC=C(C=C2)[C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@@H](C7=CC(=O)C=C[C@@]7([C@]6([C@H](C[C@@]5([C@@]4(O3)C(=O)CO)C)O)F)C)F)NC(=O)CCN8C(=O)C=CC8=O

Computed descriptors from PubChem (CID 134491744), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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