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
Structure
3D MOL is unavailable 2D MOL
#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
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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]
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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) Jump to Detail Molecular Expression Atlas of This Drug

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.