PD173074   Click here for help

GtoPdb Ligand ID: 5037

Synonyms: PD 173074 | PD-173074
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 8
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 113.53
Molecular weight 523.33
XLogP 4.52
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCN(CCCCNc1ncc2c(n1)nc(c(c2)c1cc(OC)cc(c1)OC)NC(=O)NC(C)(C)C)CC
Isomeric SMILES CCN(CCCCNc1ncc2c(n1)nc(c(c2)c1cc(OC)cc(c1)OC)NC(=O)NC(C)(C)C)CC
InChI InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
InChI Key DXCUKNQANPLTEJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-tert-butyl-1-(2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea
Synonyms Click here for help
PD 173074 | PD-173074
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-2038919
Reactome Reaction Reactome logo R-HSA-2046363, R-HSA-2077424, R-HSA-2077420, R-HSA-2023462, R-HSA-2029992, R-HSA-1839039
Other databases
CAS Registry No. 219580-11-7 (source: Scifinder)
ChEMBL Ligand CHEMBL189584
GtoPdb PubChem SID 178101733
PubChem CID 1401
RCSB PDB Ligand PD1
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Tocris
PD 173074
Cat. No. 3044