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

Topological Polar Surface Area (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: CHEBI:34483
CAS Number: 6515-36-2
TTD ID: D05ZPO

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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	Effective aromatase inhibition by anastrozole in a patient with gonadotropin-independent precocious puberty in McCune-Albright syndrome. J Pediatr Endocrinol Metab. 2002;15 Suppl 3:945-8.
3	Aromatase inhibitors--theoretical concept and present experiences in the treatment of endometriosis. Zentralbl Gynakol. 2003 Jul-Aug;125(7-8):247-51.
4	Aminoglutethimide-induced protein free radical formation on myeloperoxidase: a potential mechanism of agranulocytosis. Chem Res Toxicol. 2007 Jul;20(7):1038-45.
5	Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. J Med Chem. 2005 Nov 17;48(23):7282-9.
6	Aromatase inhibitors for male infertility. J Urol. 2002 Feb;167(2 Pt 1):624-9.
7	Toremifene-atamestane; alone or in combination: predictions from the preclinical intratumoral aromatase model. J Steroid Biochem Mol Biol. 2008 Jan;108(1-2):1-7.
8	Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.
9	Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.
10	Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.