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
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
ACT709478 | compound 66b [PMID: 29116786] | NBI-827104 | NBI827104
Database Links Click here for help
GtoPdb PubChem SID 483123195
PubChem CID 118560618
RCSB PDB Ligand A1AHK
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