Details of the Drug

General Information of Drug (ID: DM4UW65)

Drug Name
7-hydroxy-2-phenylchroman-4-one
Synonyms
7-Hydroxyflavanone; 6515-36-2; 7-Hydroxy-2-phenylchroman-4-one; 7-Hydroxyflavanone, 98%; CHEMBL97542; CHEBI:34483; SWAJPHCXKPCPQZ-UHFFFAOYSA-N; 7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one; MFCD00017487; 2,3-dihydro-7-hydroxy-2-phenyl-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-phenyl-; 7-hydroxy-2-phenyl-4-chromanone; 2545-13-3; 7-hydroxy-flavanone; AC1L1CGO; AC1Q6KJV; ACMC-1B5B3; Oprea1_401356; MLS001181922; SCHEMBL130266; DTXSID0022430; CTK4F5779; MolPort-002-903-717; HMS2865F07; HMS1664L06
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) 240.25
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
C15H12O3
IUPAC Name
7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2
InChIKey
SWAJPHCXKPCPQZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1890
ChEBI ID
CHEMBL97542
CAS Number
6515-36-2
TTD ID
D05ZPO
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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
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sex hormone-binding globulin (SHBG) OTPWU5IW SHBG_HUMAN Protein Interaction/Cellular Processes [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 New 7,8-benzoflavanones as potent aromatase inhibitors: synthesis and biological evaluation. Bioorg Med Chem. 2008 Feb 1;16(3):1474-80.
2 Human sex hormone-binding globulin binding affinities of 125 structurally diverse chemicals and comparison with their binding to androgen receptor, estrogen receptor, and -fetoprotein. Toxicol Sci. 2015 Feb;143(2):333-48. doi: 10.1093/toxsci/kfu231. Epub 2014 Oct 27.