Details of the Drug

General Information of Drug (ID: DM2IP5F)

Drug Name

6-bromo-N-(3-fluorophenyl)quinazolin-4-amine

Synonyms

CHEMBL1079375; 6-bromo-N-(3-fluorophenyl)quinazolin-4-amine; ZINC32540960; BDBM50311885; AKOS002366762

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)

318.14

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H9BrFN3
IUPAC Name: 6-bromo-N-(3-fluorophenyl)quinazolin-4-amine
Canonical SMILES: C1=CC(=CC(=C1)F)NC2=NC=NC3=C2C=C(C=C3)Br
InChI: InChI=1S/C14H9BrFN3/c15-9-4-5-13-12(6-9)14(18-8-17-13)19-11-3-1-2-10(16)7-11/h1-8H,(H,17,18,19)
InChIKey: ALKMBIXEONKULX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 5 (mGluR5)	TTHS256	GRM5_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
Metabotropic glutamate receptor 5 (mGluR5)	DTT	GRM5	9.81E-07	-0.26	-0.54

Molecular Expression Atlas (MEA)

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References

1	Discovery and SAR of 6-substituted-4-anilinoquinazolines as non-competitive antagonists of mGlu5. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6623-6.