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]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

263.29

Topological Polar Surface Area (xlogp)

3.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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

PubChem CID: 135409729
TTD ID: D0K7HR

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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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.
3	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 622).
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16	Company report (Axcentua)
17	S-equol, a potent ligand for estrogen receptor beta, is the exclusive enantiomeric form of the soy isoflavone metabolite produced by human intestinal bacterial flora. Am J Clin Nutr. 2005 May;81(5):1072-9.
18	Erb-041, an estrogen receptor-beta agonist, inhibits skin photocarcinogenesis in SKH-1 hairless mice by downregulating the WNT signaling pathway. Cancer Prev Res (Phila). 2014 Feb;7(2):186-98.
19	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800031986)
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