ACT-660602   Click here for help

GtoPdb Ligand ID: 12207

Synonyms: ACT660602 | compound 9j [PMID: 35947786]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: ACT-660602 is a selective antagonist of the chemokine GPCR, CXCR3 [1]. It was designed for potential to treat autoimmune diseases, in which CXCR3 signalling promotes recruitment of immune cells that mediate damage in inflamed tissues. ACT-660602 inhibits migration of these damaging cells, and is active in a rodent LPS-induced lung inflammation model.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 121.17
Molecular weight 534.48
XLogP 2.34
No. Lipinski's rules broken 1
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Canonical SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1cnc(nc1)C(F)(F)F)C(F)(F)F
Isomeric SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1c(c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)s1
InChI InChI=1S/C20H20F6N8OS/c1-10-8-32(4-5-33(10)14(35)9-34-12(3)29-11(2)31-34)16-15(30-18(36-16)20(24,25)26)13-6-27-17(28-7-13)19(21,22)23/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ACT660602 | compound 9j [PMID: 35947786]
Database Links Click here for help
Specialist databases
GPCRdb Ligand ACT-660602
Other databases
GtoPdb PubChem SID 472319327
PubChem CID 87056189
Search Google for chemical match using the InChIKey JENUMEXEVAAAJX-SNVBAGLBSA-N
Search Google for chemicals with the same backbone JENUMEXEVAAAJX
UniChem Compound Search for chemical match using the InChIKey JENUMEXEVAAAJX-SNVBAGLBSA-N
UniChem Connectivity Search for chemical match using the InChIKey JENUMEXEVAAAJX-SNVBAGLBSA-N