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
Canonical SMILES
C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
InChIKey
ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Cross-matching ID
PubChem CID
91469
ChEBI ID
CHEMBL198877
UNII
2T6D2HPX7Q
DrugBank ID
DB11674
TTD ID
D01HXA
INTEDE ID
DR2443
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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]
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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.