Details of the Drug

General Information of Drug (ID: DMS2NZA)

Drug Name

7-Hydroxy-3-(3-hydroxyphenyl)-1-naphthonitrile

Synonyms

7-Hydroxy-3-(3-hydroxyphenyl)-1-naphthonitrile; SCHEMBL3020111; CHEMBL467183; UXJULIKCAFGFJL-UHFFFAOYSA-N

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)

261.269

Topological Polar Surface Area (xlogp)

3.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H11NO2
IUPAC Name: 7-hydroxy-3-(3-hydroxyphenyl)naphthalene-1-carbonitrile
Canonical SMILES: C1=CC(=CC(=C1)O)C2=CC(=C3C=C(C=CC3=C2)O)C#N
InChI: InChI=1S/C17H11NO2/c18-10-14-7-13(11-2-1-3-15(19)8-11)6-12-4-5-16(20)9-17(12)14/h1-9,19-20H
InChIKey: UXJULIKCAFGFJL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1)	TTIWB6L	DHB1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Substituted 6-phenyl-2-naphthols. Potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1): design,... J Med Chem. 2008 Aug 14;51(15):4685-98.
2	Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries. J Med Chem. 2008 Jul 24;51(14):4188-99.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Design, synthesis, and biological evaluation of (hydroxyphenyl)naphthalene and -quinoline derivatives: potent and selective nonsteroidal inhibitors... J Med Chem. 2008 Apr 10;51(7):2158-69.
5	New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.