Details of the Drug

General Information of Drug (ID: DMUXO3Z)

Drug Name
AUS-131
Synonyms
AUS-131; S-Equol; (-)-(S)-Equol; (-)-Equol; (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol; (3S)-3-(4-hydroxyphenyl)chroman-7-ol; (S)-(-)-4',7-Isoflavandiol; (S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol; (S)-3-(4-Hydroxyphenyl)chroman-7-ol; (S)-Equol; 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3S)-; 2T6D2HPX7Q; 4',7-Dihydroxyisoflavan; 4',7-Isoflavandiol; 531-95-3; 7,4'-dihydroxyisoflavan; CCRIS 9222; CHEBI:34741; CHEMBL198877; EINECS 208-522-2; Equol; UNII-2T6D2HPX7Q
Indication
Disease Entry ICD 11 Status REF
Hot flushes GA30 Phase 2 [1]
Alzheimer disease 8A20 Phase 1/2 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 242.27
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H14O3
IUPAC Name
(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
InChI
ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Cross-matching ID
PubChem CID
91469
UNII
2T6D2HPX7Q
DrugBank ID
DB11674
INTEDE ID
DR2443
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Agonist [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Biphenyl dioxygenase (bphC)
Main DME 		DEUX61H BPHC_PSEFK Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hot flushes
ICD Disease Classification GA30
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Estrogen receptor beta (ESR2) DTT ESR2 2.09E-01 -0.06 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800030256)
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 S-equol, a potent ligand for estrogen receptor beta, is the exclusive enantiomeric form of the soy isoflavone metabolite produced by human intestinal bacterial flora. Am J Clin Nutr. 2005 May;81(5):1072-9.
4 Flavonoids biotransformation by bacterial non-heme dioxygenases, biphenyl and naphthalene dioxygenase. Appl Microbiol Biotechnol. 2011 Jul;91(2):219-28.