Details of the Drug

General Information of Drug (ID: DMA8TWC)

Drug Name

6-(3-(pyridin-4-yl)phenyl)naphthalen-2-ol

Synonyms

CHEMBL254326

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)

297.3

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H15NO
IUPAC Name: 6-(3-pyridin-4-ylphenyl)naphthalen-2-ol
Canonical SMILES: C1=CC(=CC(=C1)C2=CC3=C(C=C2)C=C(C=C3)O)C4=CC=NC=C4
InChI: InChI=1S/C21H15NO/c23-21-7-6-19-13-18(4-5-20(19)14-21)17-3-1-2-16(12-17)15-8-10-22-11-9-15/h1-14,23H
InChIKey: JKPUOZDSUARXRX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Steroid 17-alpha-monooxygenase (S17AH)	DTT	CYP17A1	6.87E-01	0.07	0.21

Molecular Expression Atlas (MEA)

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References

1	Synthesis, biological evaluation and molecular modelling studies of novel ACD- and ABD-ring steroidomimetics as inhibitors of CYP17. Bioorg Med Chem Lett. 2008 Jan 1;18(1):267-73.