soticlestat   Click here for help

GtoPdb Ligand ID: 11517

Synonyms: OV935 | TAK-935
PDB Ligand
Compound class: Synthetic organic
Comment: Soticlestat (TAK-935, previously OV935) is a first-in-class, clinical stage, orally administered cholesterol 24-hydroxylase (CYP46A1) inhibitor. It is being investigated as a novel anti-epileptic modality for pediatric forms of epilepsy [3], such as Dravet syndrome [1,4] and Lennox-Gastaut syndrome [5]. Cholesterol 24-hydroxylase is a brain-specific enzyme (in humans) that converts cholesterol to 24S-hydroxycholesterol. 24S-hydroxycholesterol acts as a positive allosteric modulator of N-methyl-D-aspartate (NMDA) receptors. Soticlestat blocks 24S-hydroxycholesterol production in the brain in an in vivo mouse model [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 66.32
Molecular weight 373.18
XLogP 2.79
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1cccnc1c1ccncc1)N1CCC(CC1)(O)Cc1ccccc1
Isomeric SMILES O=C(c1cccnc1c1ccncc1)N1CCC(CC1)(O)Cc1ccccc1
InChI InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10844 soticlestat
Synonyms Click here for help
OV935 | TAK-935
Database Links Click here for help
CAS Registry No. 1429505-03-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL4298172
GtoPdb PubChem SID 441604889
PubChem CID 73437845
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