Details of the Drug

General Information of Drug (ID: DMNX245)

Drug Name
NSC-26745
Synonyms
5-Hydroxyflavone; 491-78-1; Primuletin; 5-hydroxy-2-phenyl-4H-chromen-4-one; 5-hydroxy-2-phenylchromen-4-one; NSC-26745; 5-Hydroxy-2-phenyl-chromen-4-one; NSC 26745; 5-Hydroxy-2-phenylchromone; UNII-378AE9MHL3; CHEMBL16807; MLS002639146; 378AE9MHL3; IYBLVRRCNVHZQJ-UHFFFAOYSA-N; NSC26745; MFCD00016944; 4H-1-Benzopyran-4-one,5-hydroxy-2-phenyl-; Primuliten; 5-hydroxy-flavone; 5-Hydroxy-2-phenyl-4-benzopyrone; EINECS 207-743-1; 5-hydroxy-2-phenyl-4h-chromen-4-on; AC1Q6AKC; ACMC-209kf5; Oprea1_688541; 5-Hydroxyflavone, >=97%
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 238.24
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H10O3
IUPAC Name
5-hydroxy-2-phenylchromen-4-one
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC=C3O2)O
InChI
InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H
InChIKey
IYBLVRRCNVHZQJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
68112
ChEBI ID
CHEMBL16807
CAS Number
491-78-1
TTD ID
D06YKU
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor messenger RNA (AR mRNA) TTKPW01 ANDR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Androgen receptor messenger RNA (AR mRNA) DTT AR 4.81E-01 -0.23 -0.29
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Effect of flavonoids on androgen and glucocorticoid receptors based on in vitro reporter gene assay. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4706-10.