compound 8ic [PMID: 19081254]   Click here for help

GtoPdb Ligand ID: 9478

Synonyms: CCR4 Antagonist
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This Astellas Pharma compound 8ic is a potent competitive CCR4 antagonist. Oral administration showed anti-inflammatory activity in a murine model of acute dermatitis [1] (n.b. caution, there is no specificity data in this paper). There are some data links for the dichloride (PubChem CID 56972238).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 62.75
Molecular weight 467.33
XLogP 5.73
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc2c(NC3CCCCCC3)nc(nc2cc1OC)N1CCC(CC1)N1CCCCC1
Isomeric SMILES COc1cc2c(NC3CCCCCC3)nc(nc2cc1OC)N1CCC(CC1)N1CCCCC1
InChI InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31/h18-21H,3-17H2,1-2H3,(H,28,29,30)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
CCR4 Antagonist
Database Links Click here for help
Specialist databases
GPCRdb Ligand compound 8ic [PMID: 19081254]
Other databases
CAS Registry No. 864289-85-0 (source: PubChem)
ChEMBL Ligand CHEMBL508207
GtoPdb PubChem SID 329968418
PubChem CID 25141190
Search Google for chemical match using the InChIKey WYVBISCFCHREDA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WYVBISCFCHREDA
UniChem Compound Search for chemical match using the InChIKey WYVBISCFCHREDA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WYVBISCFCHREDA-UHFFFAOYSA-N