CE-224535

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Synonyms
Status
Molecule Category Free-form
UNII T8B02RAU3C
EPA CompTox DTXSID20222742

Structure

InChI Key FUCKCIVGBCBZNP-MRXNPFEDSA-N
Smiles COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=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

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29ClN4O6
Molecular Weight 480.95
AlogP 0.87
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 135.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
P2X purinoceptor 7 antagonist ANTAGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel P2X receptor
- 0.76-660 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.76-4 - - -
Mus musculus
- 660 - - -
Rattus norvegicus
- 470 - - -

Target Conservation

Protein: P2X purinoceptor 7
Description: P2X purinoceptor 7
Organism : Homo sapiens
Q99572 ENSG00000089041

Cross References

Resources Reference
ChEMBL CHEMBL1823817
DrugBank DB12113
FDA SRS T8B02RAU3C
Guide to Pharmacology 9062
PubChem 11547499
SureChEMBL SCHEMBL3475321
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