ACT-709478   Click here for help

GtoPdb Ligand ID: 12647

Synonyms: ACT709478 | compound 66b [PMID: 29116786] | NBI-827104 | NBI827104
PDB Ligand
Compound class: Synthetic organic
Comment: ACT-709478 is an orally available inhibitor of T-type voltage-gated calcium channels (Cav3.1, Cav3.2, Cav3.3) [1]. Blocking activity of these channels is proposed as a mechanism to treat idiopathic generalized epilepsies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 80.85
Molecular weight 425.41
XLogP 2.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=C(C=CC(=C1)C2(CC2)C(F)(F)F)CC(=O)NC3=NN(C=C3)CC4=CC=C(C#N)C=N4
Isomeric SMILES C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)F
InChI InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)
InChI Key LSYANGLAZUZYFX-UHFFFAOYSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Cav3.1 Hs Channel blocker Inhibition 8.2 pIC50 - 1
pIC50 8.2 (IC50 6.4x10-9 M) [1]
Cav3.3 Hs Channel blocker Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 7.5x10-9 M) [1]
Cav3.2 Hs Channel blocker Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 1.8x10-8 M) [1]