Details of the Drug

General Information of Drug (ID: DM72EM9)

Drug Name

8-(3,3-Dimethyl-butoxy)-quinolin-2-ylamine

Synonyms

CHEMBL364104; 8-(3,3-Dimethyl-butoxy)-quinolin-2-ylamine; SCHEMBL5884452

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)

244.33

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H20N2O
IUPAC Name: 8-(3,3-dimethylbutoxy)quinolin-2-amine
Canonical SMILES: CC(C)(C)CCOC1=CC=CC2=C1N=C(C=C2)N
InChI: InChI=1S/C15H20N2O/c1-15(2,3)9-10-18-12-6-4-5-11-7-8-13(16)17-14(11)12/h4-8H,9-10H2,1-3H3,(H2,16,17)
InChIKey: GUJKDUVYIJMAPL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_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
Melanin-concentrating hormone receptor 1 (MCHR1)	DTT	MCHR1	6.98E-01	-0.01	-0.04

Molecular Expression Atlas (MEA)

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References

1	Synthesis and evaluation of 2-amino-8-alkoxy quinolines as MCHr1 antagonists. Part 1. Bioorg Med Chem Lett. 2004 Oct 4;14(19):4873-7.