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Substance Name: Brexanolone [USAN]
RN: 516-54-1
UNII: S39XZ5QV8Y
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N

Note

  • A mixture of allopregnanolone and sulfobutylether-beta-cyclodextrin for treatment of postpartum depression.

Molecular Formula

  • C21-H34-O2

Molecular Weight

  • 318.4976
 

Classification Codes

  • Drug / Therapeutic Agent
  • GABA Agents
  • GABA Modulators
  • Neurosteroids
  • Neurotransmitter Agents
  • Treatment of Refractory Status Epilepticus
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Names and Synonyms

Name of Substance

  • Allopregnan-3alpha-ol-20-one
  • Brexanolone [USAN]

Synonyms

  • 3-alpha,5-alpha-Pregnanolone
  • 3-alpha,5-alpha-Tetrahydroprogesterone
  • 3-alpha-Hydroxy-5-alpha-pregnan-20-one
  • 3alpha,5alpha-THP
  • 3alpha-Hydroxy-5alpha-dihydroprogesterone
  • 4-08-00-00664 (Beilstein Handbook Reference)
  • 5alpha-Pregnan-3alpha-ol-20-one
  • Allopregnanolone
  • Allotetrahydroprogesterone
  • Brexanolone
  • BRN 3211363
  • SAGE-547
  • SGE-102
  • UNII-S39XZ5QV8Y

Systematic Names

  • 5-alpha-Pregnan-20-one, 3-alpha-hydroxy-
  • Pregnan-20-one, 3-hydroxy-, (3-alpha,5-alpha)-

Registry Numbers

CAS Registry Number

  • 516-54-1

FDA UNII

  • S39XZ5QV8Y

System Generated Number

  • 0000516541

Structure Descriptors

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

InChIKey

AURFZBICLPNKBZ-SYBPFIFISA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intravenous 20mg/kg (20mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rabbit LDLo unreported 7mg/kg (7mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rat LDLo intravenous 15mg/kg (15mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 177 deg C   EXP
log P (octanol-water) 3.970 (none)   EST
Atmospheric OH Rate Constant 3.91E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.