Details of the Drug

General Information of Drug (ID: DMKJWGP)

Drug Name

NSC-407228

Synonyms

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one; 2957-21-3; 520-29-6; CHEMBL74852; NSC407228; 5-Hydroxy-2-(4-hydroxy-phenyl)-7-methoxy-chroman-4-one; 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one; 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-; Sakauranetin; AC1L88VP; MLS000876793; SCHEMBL555541; MEGxp0_000557; ACon1_000001; CTK7A0392; DJOJDHGQRNZXQQ-UHFFFAOYSA-N; MolPort-000-165-376; HMS2271F13; BDBM50049387; ANW-46713

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)

286.28

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H14O5
IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Canonical SMILES: COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O
InChI: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
InChIKey: DJOJDHGQRNZXQQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 348130
CAS Number: 2957-21-3
TTD ID: D07IYH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Interactions of flavonoids and other phytochemicals with adenosine receptors. J Med Chem. 1996 Feb 2;39(3):781-8.