Details of the Drug

General Information of Drug (ID: DMTIA27)

Drug Name

4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline

Synonyms

4-[3-Hydroxyanilino]-6,7-dimethoxyquinazoline; whi-p180; 211555-08-7; 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol; WHI-P180, Hydrochloride; JANEX 3; 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE; CHEMBL127907; 3-((6,7-Dimethoxyquinazolin-4-yl)amino)phenol; AK341047; DTQ; 4-(3& -Hydroxyphenyl)amino-6,7-dimethoxyquinazoline, HCl; JANEX-3; 4btk; 1di8; AC1L1KWT; AC1Q4XVE; 3-(6,7-dimethoxyquinazolin-4-ylamino)phenol; Anilinoquinazoline deriv 5; WHI-P180(Janex 3); BDBM4622; SCHEMBL1180103; CTK4E5981; AOB5495; MolPort-000-672-017; BNDYIYYKEIXHNK-UHFFFAOYSA-N; HMS3229P15; WHI-P180

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)

297.31

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H15N3O3
IUPAC Name: 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
Canonical SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)O)OC
InChI: InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
InChIKey: BNDYIYYKEIXHNK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5687
DrugBank ID: DB03365
TTD ID: D0KH5T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 2 (CDK2)	TT7HF4W	CDK2_HUMAN	Inhibitor	[1]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[2]

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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
Vascular endothelial growth factor receptor 2 (KDR)	DTT	KDR	1.98E-01	0.11	0.2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2	Pharmacophore modeling and in silico screening for new KDR kinase inhibitors. Bioorg Med Chem Lett. 2007 Apr 15;17(8):2126-33.