Details of the Drug

General Information of Drug (ID: DMUI8RC)

Drug Name

N*4*-(3-Bromo-phenyl)-quinazoline-4,6-diamine

Synonyms

N4-(3-Bromophenyl)quinazoline-4,6-diamine; 169205-78-1; 4-N-(3-bromophenyl)quinazoline-4,6-diamine; CHEMBL52765; AK-25174; N4-(3-bromophenyl)-4,6-quinazolinediamine; 4,6-Quinazolinediamine, N4-(3-bromophenyl)-; C14H11BrN4; nchembio866-comp32; Anilinoquinazoline, 4b; AC1NS3N2; BDBM3294; SCHEMBL1417740; 4-Anilinoquinazoline deriv. 45; KS-00000HMR; CTK4D3225; DTXSID40416141; IZQHULBHKPGOAP-UHFFFAOYSA-N; MolPort-009-198-483; ZINC3815034; BCP18882; ANW-50332; AKOS013915836; 6-amino 4-(3-bromoanilino)quinazoline; GS-4221

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)

315.17

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H11BrN4
IUPAC Name: 4-N-(3-bromophenyl)quinazoline-4,6-diamine
Canonical SMILES: C1=CC(=CC(=C1)Br)NC2=NC=NC3=C2C=C(C=C3)N
InChI: InChI=1S/C14H11BrN4/c15-9-2-1-3-11(6-9)19-14-12-7-10(16)4-5-13(12)17-8-18-14/h1-8H,16H2,(H,17,18,19)
InChIKey: IZQHULBHKPGOAP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5328042
CAS Number: 169205-78-1
TTD ID: D0HM5W

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis of a prodrug designed to release multiple inhibitors of the epidermal growth factor receptor tyrosine kinase and an alkylating agent: a n... J Med Chem. 2003 Dec 4;46(25):5546-51.