Details of the Drug

General Information of Drug (ID: DM51XDA)

Drug Name

4-(6-Methoxynaphthalen-2-yl)isoquinoline

Synonyms

CHEMBL500394; 4-(6-Methoxynaphthalen-2-yl)isoquinoline; BDBM50272368

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)

285.3

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H15NO
IUPAC Name: 4-(6-methoxynaphthalen-2-yl)isoquinoline
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C=C2)C3=CN=CC4=CC=CC=C43
InChI: InChI=1S/C20H15NO/c1-22-18-9-8-14-10-16(7-6-15(14)11-18)20-13-21-12-17-4-2-3-5-19(17)20/h2-13H,1H3
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_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 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

Molecular Expression Atlas (MEA)

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References

1	Overcoming undesirable CYP1A2 inhibition of pyridylnaphthalene-type aldosterone synthase inhibitors: influence of heteroaryl derivatization on pote... J Med Chem. 2008 Aug 28;51(16):5064-74.