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
SMILES / InChI / InChIKey
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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)
InChI Key WYVBISCFCHREDA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-cycloheptyl-6,7-dimethoxy-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-4-amine
Synonyms Click here for help
CCR4 Antagonist
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CAS Registry No. 864289-85-0 (source: PubChem)
ChEMBL Ligand CHEMBL508207
GtoPdb PubChem SID 329968418
PubChem CID 25141190
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