BREXANOLONE

Search structure
Trade Names:
Synonyms:
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: S39XZ5QV8Y

Structure
InChI Key AURFZBICLPNKBZ-SYBPFIFISA-N
Smile CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H34O2
Molecular Weight 318.5
AlogP 4.6
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

Action Mechanism of Action Reference
POSITIVE ALLOSTERIC MODULATOR GABA-A receptor; anion channel positive allosteric modulator
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Oxidoreductase
- 66000 - - -
Enzyme Transferase
- - - - 1.14-21.12
Enzyme
- 66000 - - 1.14-21.12
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -14.71--6.46
Ion channel Ligand-gated ion channel GABA-A receptor
160-237 51-2610 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 41.5

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Depressive Disorder 4 D003866 ClinicalTrials
Depression, Postpartum 4 D019052 ClinicalTrials
Status Epilepticus 3 D013226 ClinicalTrials
Alzheimer Disease 2 D000544 ClinicalTrials
Stress Disorders, Post-Traumatic 2 D013313 ClinicalTrials
Essential Tremor 2 D020329 ClinicalTrials
Brain Injuries 2 D001930 ClinicalTrials
Tinnitus 2 D014012 ClinicalTrials
Parkinson Disease 1 D010300 ClinicalTrials
Psychotic Disorders 1 D011618 ClinicalTrials
Alcoholism 1 D000437 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 516-54-1
ChEBI 50169
ChEMBL CHEMBL207538
DrugBank DB11859
EPA CompTox DTXSID1046342
FDA SRS S39XZ5QV8Y
Human Metabolome Database HMDB01449
Guide to Pharmacology 4108
KEGG C13712
PDB Y4B
PubChem 92786
SureChEMBL SCHEMBL588060
ZINC ZINC000004081043
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