ACT-777991   Click here for help

GtoPdb Ligand ID: 12584

Synonyms: ACT777991 | compound 8a [PMID: 36883854]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: ACT-777991 is a reversible CXCR3 antagonist, that was designed for therapeutic potential in CXCR3-driven inflammatory conditions [1]. It is active at human, rodent and dog CXCR3 receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 134.12
Molecular weight 550.48
XLogP 0.85
No. Lipinski's rules broken 1
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Canonical SMILES CC1=NN(CC(=O)N2CCN(C[C@H]2CCO)C3=C(C4=CN=C(C(F)(F)F)N=C4)N=C(C(F)(F)F)S3)C=N1
Isomeric SMILES CC1=NN(C=N1)CC(=O)N2CCN(C[C@H]2CCO)C3=C(N=C(S3)C(F)(F)F)C4=CN=C(N=C4)C(F)(F)F
InChI InChI=1S/C20H20F6N8O2S/c1-11-29-10-33(31-11)9-14(36)34-4-3-32(8-13(34)2-5-35)16-15(30-18(37-16)20(24,25)26)12-6-27-17(28-7-12)19(21,22)23/h6-7,10,13,35H,2-5,8-9H2,1H3/t13-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ACT777991 | compound 8a [PMID: 36883854]
Database Links Click here for help
Specialist databases
GPCRdb Ligand ACT-777991
Other databases
GtoPdb PubChem SID 479821374
PubChem CID 121485701
Search Google for chemical match using the InChIKey FDZFVXKCJKOSRC-CYBMUJFWSA-N
Search Google for chemicals with the same backbone FDZFVXKCJKOSRC
UniChem Compound Search for chemical match using the InChIKey FDZFVXKCJKOSRC-CYBMUJFWSA-N
UniChem Connectivity Search for chemical match using the InChIKey FDZFVXKCJKOSRC-CYBMUJFWSA-N