Details of the Drug

General Information of Drug (ID: DM3SOFX)

Drug Name

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

Synonyms

3-Hydroxy-7-(3-hydroxyphenyl)-1-naphthonitrile; CHEMBL508693; SCHEMBL3015500; PBXARVUJEROSCH-UHFFFAOYSA-N

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)

261.269

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