Details of the Drug

General Information of Drug (ID: DMHLF2S)

Drug Name

(3-Bromo-phenyl)-(5-nitro-quinazolin-4-yl)-amine

Synonyms

N-(3-bromophenyl)-5-nitroquinazolin-4-amine; AC1NS3MQ; BDBM3290; CHEMBL116308; 4-Anilinoquinazoline deriv. 41

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)

345.15

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H9BrN4O2
IUPAC Name: N-(3-bromophenyl)-5-nitroquinazolin-4-amine
Canonical SMILES: C1=CC(=CC(=C1)Br)NC2=NC=NC3=C2C(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C14H9BrN4O2/c15-9-3-1-4-10(7-9)18-14-13-11(16-8-17-14)5-2-6-12(13)19(20)21/h1-8H,(H,16,17,18)
InChIKey: CFLDNHCFXUEPKN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_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
Epidermal growth factor receptor (EGFR)	DTT	EGFR	5.84E-05	0.32	0.55

Molecular Expression Atlas (MEA)

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References

1	Tyrosine kinase inhibitors. 5. Synthesis and structure-activity relationships for 4-[(phenylmethyl)amino]- and 4-(phenylamino)quinazolines as poten... J Med Chem. 1995 Sep 1;38(18):3482-7.