CE-224535

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: T8B02RAU3C

Structure
InChI Key FUCKCIVGBCBZNP-MRXNPFEDSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST P2X purinoceptor 7 antagonist PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel P2X receptor
- 1-4 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteoarthritis 2 D010003 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 724424-43-5
ChEMBL CHEMBL1823817
DrugBank DB12113
EPA CompTox DTXSID20222742
FDA SRS T8B02RAU3C
Guide to Pharmacology 9062
PubChem 11547499
SureChEMBL SCHEMBL3475321
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