AZD9977   Click here for help

GtoPdb Ligand ID: 11281

Synonyms: (S)-1 [PMID: 30596500] | AZD-9977
PDB Ligand
Compound class: Synthetic organic
Comment: AZD9977 is a selective, nonsteroidal, mineralocorticoid receptor modulator [1-3]. It acts as a partial antagonist, but is equally as efficacious as eplerenone in organ protection in a rat model of cardio-renal disease.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 96.97
Molecular weight 399.12
XLogP 1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)C[C@H]1COc2c(N1C(=O)c1ccc3c(c1)NC(=O)CO3)ccc(c2)F
Isomeric SMILES CNC(=O)C[C@H]1COc2c(N1C(=O)c1ccc3c(c1)NC(=O)CO3)ccc(c2)F
InChI InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChI Key MBKYLPOPYYLTNW-ZDUSSCGKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
Synonyms Click here for help
(S)-1 [PMID: 30596500] | AZD-9977
Database Links Click here for help
BindingDB Ligand 238159
CAS Registry No. 1850385-64-6 (source: PubChem)
ChEMBL Ligand CHEMBL3916929
DrugBank Ligand DB15418
GtoPdb PubChem SID 434321716
PubChem CID 118599727
RCSB PDB Ligand ECV
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