Details of the Drug

General Information of Drug (ID: DMG3ZD1)

Drug Name
PMID8568816C56
Synonyms
PD153035 Analog 56; 171745-13-4; AC1L1EMN; K00042; BDBM3556; GTPL5956; CTK6G1384; DTXSID40274389; MolPort-019-910-218; HMS3229C09; BCP08039; ZINC2572485; IN1496; CCG-206742; QC-8197; ACM171745134; RT-012080; SR-02000000170; SR-02000000170-1; J-010
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) 388.3
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H18BrN3O2
IUPAC Name
N-(3-bromophenyl)-6,7-diethoxyquinazolin-4-amine
Canonical SMILES
CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OCC
InChI
InChI=1S/C18H18BrN3O2/c1-3-23-16-9-14-15(10-17(16)24-4-2)20-11-21-18(14)22-13-7-5-6-12(19)8-13/h5-11H,3-4H2,1-2H3,(H,20,21,22)
InChIKey
YXOXHAUUTIOBDA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2857
ChEBI ID
CHEMBL35820
CAS Number
171745-13-4
TTD ID
D07UYV
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 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 Tyrosine kinase inhibitors. 8. An unusually steep structure-activity relationship for analogues of 4-(3-bromoanilino)-6,7-dimethoxyquinazoline (PD 153035), a potent inhibitor of the epidermal growth factor receptor. J Med Chem. 1996 Jan 5;39(1):267-76.