TAK-779   Click here for help

GtoPdb Ligand ID: 783

Synonyms: TAK779
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TAK-779 is a dual CCR2/5 antagonist. It binds the orthosteric ligand binding domain of the receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 38.33
Molecular weight 495.3
XLogP 6.19
No. Lipinski's rules broken 1
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Canonical SMILES Cc1ccc(cc1)c1ccc2c(c1)C=C(CCC2)C(=O)Nc1ccc(cc1)C[N+](C1CCOCC1)(C)C
Isomeric SMILES Cc1ccc(cc1)c1ccc2c(c1)C=C(CCC2)C(=O)Nc1ccc(cc1)C[N+](C1CCOCC1)(C)C
InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand TAK-779
Other databases
CAS Registry No. 263765-56-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1178786
GtoPdb PubChem SID 135651230
PubChem CID 183790
Search Google for chemical match using the InChIKey XNHZXMPLVSJQFK-UHFFFAOYSA-O
Search Google for chemicals with the same backbone XNHZXMPLVSJQFK
UniChem Compound Search for chemical match using the InChIKey XNHZXMPLVSJQFK-UHFFFAOYSA-O
UniChem Connectivity Search for chemical match using the InChIKey XNHZXMPLVSJQFK-UHFFFAOYSA-O