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Chemical structure of Glucocorticoid receptor agonist-3 Ala-Ala-Mal

GC71459

Glucocorticoid receptor agonist-3 Ala-Ala-Mal

Also known as (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[2-fluoro-3-[(1S,2S,4R,6S,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]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]propanamide

Glucocorticoid receptor agonist-3 Ala-Ala-Mal (Compound Preparation 8) is an anti-human TNFα antibody-glucocorticoid receptor agonist (GC) conjugate

ChemicalCAS3014393-35-9MW910.98FormulaC49H55FN4O12
CAS number
3014393-35-9
Molecular weight
910.98
Formula
C49H55FN4O12
Solubility
DMSO ： 100 mg/mL (109·77 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
BISHTACTVXELTJ-VFAPTOKSSA-N
Catalogue number
GC71459
Brand
GLPBIO
Computed properties PubChem CID 169494531 · XLogP 2.5 · TPSA 227 Ų · H-bond donors 5
XLogP
2.5
TPSA
227 Ų
H-bond donors
5
H-bond acceptors
13
Rotatable bonds
14
Heavy atoms
66

SMILES CC1=C(C(=C(C=C1)OCC2=CC(=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN3C(=O)C=CC3=O)F)[C@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@@]8([C@H]7[C@H](C[C@@]6([C@@]5(O4)C(=O)CO)C)O)C

Computed descriptors from PubChem (CID 169494531), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Lead time
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Documents
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