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Basic information
- CAS
870070-55-6- Standard SMILES
COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12- InChIKey
XNBRWUQWSKXMPW-UHFFFAOYSA-N- Molecular formula
- C19H26N4O4S
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.1674765
Names & identifiers
- Preferred name
- Tozadenant
- IUPAC
- 4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
- English name
- 4-Hydroxy-N-[4-methoxy-7-(4-morpholinyl)-2-benzothiazolyl]-4-methyl-1-piperidinecarboxamide
- Molecular formula
- C19H26N4O4S
- Molecular weight
- 406.5
Names & synonyms
TOZADENANT870070-55-6SYN-1154-Hydroxy-N-(4-methoxy-7-morpholinobenzo[d]thiazol-2-yl)-4-methylpiperidine-1-carboxamideRO-4494351A2A (3)D9K857J81IRO4494351RO4494351-000RO4494351-002Ro-4494351000Ro-4494351-002
Show more names
CS-297RO 4494351SYN-115 (Tozadenant)Tozadenant (SYN-115)SYN115SYN 115Tozadenant, 10 mM in DMSO
A2A-(3)A-2A (3)1-Piperidinecarboxamide, 4-hydroxy-N-(4-methoxy-7-(4-morpholinyl)-2-benzothiazolyl)-4-methyl-4-Hydroxy-N-(4-methoxy-7-morpholinobenzo(d)thiazol-2-yl)-4-methylpiperidine-1-carboxamideRo-4494351-0004-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamidetozadenantum1-Piperidinecarboxamide, 4-hydroxy-N-[4-methoxy-7-(4-morpholinyl)-2-benzothiazolyl]-4-methyl-
Database identifiers
- CAS
870070-55-6- PubChem CID
- 11618368
- ChEMBL
CHEMBL2105747- ChEBI
CHEBI:177494
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 554
Physicochemical properties
- Density
- 1.374 · 1.374
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 2 O; · insoluble in EtOH; insoluble in H2O; ≥20.35 mg/mL in DMSO
- form
- Powder
- pka
- 14.95 · 14.95±0.20(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
- InChIKey
- XNBRWUQWSKXMPW-UHFFFAOYSA-N
- SMILES
- N1(C(NC2=NC3=C(OC)C=CC(N4CCOCC4)=C3S2)=O)CCC(O)(C)CC1
- FDA UNII
- 9 K857J81I · D9K857J81I
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Biological Half-LifeFollowing the oral administration of 240mg of tozadenant in healthy subjects, the mean plasma half-life was 15 hours.
Applications
DescriptionTozadenant is an adenosine A2A receptor antagonist (Kis = 11.5 and 6 nM for the human and rhesus monkey receptors, respectively). It increases the distance traveled and reduces contralateral asymmetry in the open field test in a rat model of Parkinson''s disease induced by 6-OHDA when administered at a dose of 30 mg/kg. Tozadenant (150 mg/kg) reverses locomotor deficits and restores novel object-stimulated locomotion in a marmoset model of MPTP-induced Parkinson''s disease.
UsesTozadenant is an adenosine A2A receptor antagonist, with Ki of 11.5 nM on human A2A and 6 nM on rhesus A2A.
Upstream & downstream products
Upstream raw materials
Suppliers59 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Related reactions
1 records
Compound notes
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