Details of the Drug

General Information of Drug (ID: DM81G2U)

Drug Name

2-(4-Hydroxy-phenyl)-4-vinyl-quinolin-6-ol

Synonyms

2-(4-hydroxyphenyl)-4-vinylquinolin-6-ol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

263.29

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H13NO2
IUPAC Name: 4-ethenyl-2-(4-hydroxyphenyl)quinolin-6-ol
Canonical SMILES: C=CC1=CC(=NC2=C1C=C(C=C2)O)C3=CC=C(C=C3)O
InChI: InChI=1S/C17H13NO2/c1-2-11-9-17(12-3-5-13(19)6-4-12)18-16-8-7-14(20)10-15(11)16/h2-10,19-20H,1H2
InChIKey: MPGOJACGGLDRIE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Inhibitor	[1]
Estrogen receptor beta (ESR2)	TTOM3J0	ESR2_HUMAN	Inhibitor	[1]
Estrogen-related receptor-alpha (ESRRA)	TTPNQAC	ERR1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ERbeta ligands. Part 4: Synthesis and structure-activity relationships of a series of 2-phenylquinoline derivatives. Bioorg Med Chem Lett. 2005 Oct 15;15(20):4520-5.
2	ERbeta ligands. Part 6: 6H-Chromeno[4,3-b]quinolines as a new series of estrogen receptor beta-selective ligands. Bioorg Med Chem Lett. 2007 Jul 15;17(14):4053-6.