Name: Glucocorticoid receptor agonist-2 Ala-Ala-Mal
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217583169
Cas No:2166376-64-1
常用名:Glucocorticoid receptor agonist-2 Ala-Ala-Mal
常用名:Glucocorticoid receptor agonist-2 Ala-Ala-Mal
IUPAC:(2S)-N-[(1S)-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[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-6-yl]phenoxy}phenyl)carbamoyl]ethyl]-2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]propanamide
IUPAC:(2S)-N-[(1S)-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[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-6-yl]phenoxy}phenyl)carbamoyl]ethyl]-2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]propanamide
InChI key:KRZIDULFZLGQNC-IVNSWYEUSA-N

分子式:C47H50F2N4O12
分子量:900.93
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)c1ccc(Oc2cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN3C(=O)C=CC3=O)c2)cc1)C(=O)CO
SMILES:[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(O[C@@H](O2)c1ccc(Oc2cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN3C(=O)C=CC3=O)c2)cc1)C(=O)CO

Glucocorticoid receptor agonist-2 Ala-Ala-Mal（化合物79）是ABBV-3373的活性对照，可用于合成抗炎ADC分子。

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