EGFR/ErbB-2/ErbB-4 inhibitor   

GtoPdb Ligand ID: 5965

Synonyms: HDS 029
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 79.8
Molecular weight 355.06
XLogP 3.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC#CC(=O)Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)F
Isomeric SMILES CC#CC(=O)Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)F
InChI InChI=1S/C17H11ClFN5O/c1-2-3-16(25)24-15-7-11-14(8-20-15)21-9-22-17(11)23-10-4-5-13(19)12(18)6-10/h4-9H,1H3,(H,20,24,25)(H,21,22,23)
InChI Key DLPSDPPZXRJQOY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-{4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}but-2-ynamide
Synonyms
HDS 029
Database Links
CAS Registry No. 881001-19-0
ChEMBL Ligand CHEMBL203644
GtoPdb PubChem SID 178102588
PubChem CID 11566580
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