Details of the Drug

General Information of Drug (ID: DMYVBHT)

Drug Name

(2S)-5,7,2',4'-tetrahydroxyflavanone

Synonyms

steppogenin; 56486-94-3; (2S)-5,7,2',4'-tetrahydroxyflavanone; CHEMBL458395; (+)-Norartocarpanone; SCHEMBL6822729; QBLQLKNOKUHRCH-ZDUSSCGKSA-N; MolPort-035-705-966; ZINC14728050; BDBM50251005; AKOS032962442; (2S)-5,7,2'',4''-tetrahydroxyflavanone; W1600; (S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one; (2s)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4h-chromen -4-one

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)

288.25

Topological Polar Surface Area (xlogp)

2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H12O6
IUPAC Name: (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Canonical SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O
InChI: InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1
InChIKey: QBLQLKNOKUHRCH-ZDUSSCGKSA-N

Cross-matching ID

PubChem CID: 10356745
CAS Number: 56486-94-3
TTD ID: D09XKH

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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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.