AMG487   Click here for help

GtoPdb Ligand ID: 13071

Synonyms: AMG 487 | AMG-487 | compound 47 [PMID: 17448658]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AMG487 is a small molecule CXCR3 antagonist [2-3]. It was investigated for activity as a tumour metastasis inhibitor, based on evidence that CXCR3 expressed on tumour cells directly promotes metastasis [4].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 96.16
Molecular weight 603.59
XLogP 1.97
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCOC1=CC=C(C=C1)N2C(=NC3=NC=CC=C3C2=O)C(C)N(CC4=CC=CN=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F
Isomeric SMILES CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F
InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3
InChI Key WQTKNBPCJKRYPA-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel