TAK-779   

GtoPdb Ligand ID: 783

Synonyms: TAK779
Compound class: Synthetic organic
Comment: TAK-779 is a dual CCR2/5 antagonist. It binds the orthosteric ligand binding domain of the receptors.
2D Structure
Click here for structure editor
Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key XNHZXMPLVSJQFK-UHFFFAOYSA-O
Classification
Compound class Synthetic organic
IUPAC Name
dimethyl-[[4-[[3-(4-methylphenyl)8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium
Synonyms
TAK779
Database Links
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
Search UniChem for chemical match using the InChIKey XNHZXMPLVSJQFK-UHFFFAOYSA-O
Search UniChem for chemicals with the same backbone XNHZXMPLVSJQFK