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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aromatase (CYP19A1)	OTZ6XF74	CP19A_HUMAN	Gene/Protein Processing	[2]
Sex hormone-binding globulin (SHBG)	OTPWU5IW	SHBG_HUMAN	Protein Interaction/Cellular Processes	[3]

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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	Induction and inhibition of aromatase (CYP19) activity by natural and synthetic flavonoid compounds in H295R human adrenocortical carcinoma cells. Toxicol Sci. 2004 Nov;82(1):70-9.
3	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.