PD 174265   Click here for help

GtoPdb Ligand ID: 6017

Synonyms: 4-aminoquinazoline, 2a | PD-174265
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 66.91
Molecular weight 370.04
XLogP 3.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br
Isomeric SMILES CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br
InChI InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
InChI Key WUPUZEMRHDROEO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
Synonyms Click here for help
4-aminoquinazoline, 2a | PD-174265
Database Links Click here for help
CAS Registry No. 216163-53-0
ChEMBL Ligand CHEMBL188762
GtoPdb PubChem SID 178102639
PubChem CID 4709
RCSB PDB Ligand YUN
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SynPHARM 80519 (in complex with epidermal growth factor receptor)