PF-04905428   Click here for help

GtoPdb Ligand ID: 9062

Synonyms: CE-224,535 | CE-224535 | compound 3 [PMID: 21782426] | compound 33 [PMID: 21565499]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PF-04905428 is an investigational purinergic receptor 2 (P2X7) antagonist [2,4], with potential antiinflammatory action in various conditions such as arthritis, allergies, asthma, COPD, autoimmune diseases and other disorders.. PF-04905428 is one of the compounds claimed in patent US6974812 [1].
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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 9
Topological polar surface area 135.16
Molecular weight 480.18
XLogP 2.51
No. Lipinski's rules broken 0
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Canonical SMILES COCC(Cn1c(=O)cnn(c1=O)c1ccc(c(c1)C(=O)NCC1(O)CCCCCC1)Cl)O
Isomeric SMILES COC[C@@H](Cn1c(=O)cnn(c1=O)c1ccc(c(c1)C(=O)NCC1(O)CCCCCC1)Cl)O
InChI InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
CE-224,535 | CE-224535 | compound 3 [PMID: 21782426] | compound 33 [PMID: 21565499]
Database Links Click here for help
BindingDB Ligand 0352039
CAS Registry No. 724424-43-5 (source: PubChem)
ChEMBL Ligand CHEMBL1823817
GtoPdb PubChem SID 315661147
PubChem CID 11547499
Search Google for chemical match using the InChIKey FUCKCIVGBCBZNP-MRXNPFEDSA-N
Search Google for chemicals with the same backbone FUCKCIVGBCBZNP
UniChem Compound Search for chemical match using the InChIKey FUCKCIVGBCBZNP-MRXNPFEDSA-N
UniChem Connectivity Search for chemical match using the InChIKey FUCKCIVGBCBZNP-MRXNPFEDSA-N