Details of the Drug

General Information of Drug (ID: DMRUP0A)

Drug Name

8-(3,3,3-trifluoropropoxy)quinolin-2-amine

Synonyms

CHEMBL187165; 8-(3,3,3-trifluoropropoxy)quinolin-2-amine; SCHEMBL5884488

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)

256.22

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H11F3N2O
IUPAC Name: 8-(3,3,3-trifluoropropoxy)quinolin-2-amine
Canonical SMILES: C1=CC2=C(C(=C1)OCCC(F)(F)F)N=C(C=C2)N
InChI: InChI=1S/C12H11F3N2O/c13-12(14,15)6-7-18-9-3-1-2-8-4-5-10(16)17-11(8)9/h1-5H,6-7H2,(H2,16,17)
InChIKey: ZGZSZXFSLMTFBX-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.