Details of the Drug

General Information of Drug (ID: DMLE0I7)

• Drug Name: 4557W
• Synonyms: EGFR/ErbB-2 Inhibitor; 179248-61-4; 4557W; 4-(4-Benzyloxyanilino)-6,7-dimethoxyquinazoline; SCHEMBL242224; GTPL5964; CHEMBL563845; CTK8E8822; DTXSID40431718; MolPort-018-661-221; HMS3229C21; ZINC1485577; IN1350; HSCI1_000238; AKOS002350936; CCG-206748; RT-012453; J-011438; BRD-K76819286-001-01-0; N-[4-(Benzyloxy)phenyl]-6,7-dimethoxyquinazoline-4-amine; N-[4-(benzyloxy)phenyl]-6,7-dimethoxyquinazolin-4-amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 387.4
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C23H21N3O3
  IUPAC Name: 6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
  Canonical SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OCC4=CC=CC=C4)OC
  InChI: InChI=1S/C23H21N3O3/c1-27-21-12-19-20(13-22(21)28-2)24-15-25-23(19)26-17-8-10-18(11-9-17)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,24,25,26)
  InChIKey: DNOKYISWMVFYFA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9843206
  CAS Number: 179248-61-4
  TTD ID: D0X4OU

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]
ERBB2 messenger RNA (HER2 mRNA)	TTR5TV4	ERBB2_HUMAN	Inhibitor	[1]

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

References

• [1] Indazolylamino quinazolines and pyridopyrimidines as inhibitors of the EGFr and C-erbB-2. Bioorg Med Chem Lett. 2001 Jun 4;11(11):1401-5.