ABBV-318   Click here for help

GtoPdb Ligand ID: 12002

Synonyms: ABBV318 | compound 73 [PMID: 35436748]
Compound class: Synthetic organic
Comment: ABBV-318 is an orally bioavailable, CNS-penetrant blocker of voltage-gated sodium channels Nav1.7/Nav1.8 [1]. Both Nav1.7 and Nav1.8 are active therapeutic targets for the development of new anti-pain medications.
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 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 55.32
Molecular weight 405.11
XLogP 4.29
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES F[C@@H]1CCN(C1)C(=O)c1ccc2c(n1)ccc(c2)Oc1ccc(cn1)C(F)(F)F
Isomeric SMILES F[C@H]1CN(CC1)C(=O)c1nc2ccc(cc2cc1)Oc1ncc(cc1)C(F)(F)F
InChI InChI=1S/C20H15F4N3O2/c21-14-7-8-27(11-14)19(28)17-4-1-12-9-15(3-5-16(12)26-17)29-18-6-2-13(10-25-18)20(22,23)24/h1-6,9-10,14H,7-8,11H2/t14-/m1/s1
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