Clk1-IN-1
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Basic information
- CAS
2123491-32-5- Standard SMILES
C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21- InChIKey
BHKVSOQUPYXVRZ-AWEZNQCLSA-N- Molecular formula
- C24H16FN5O
- Average molar mass
- 409.4 g/mol
- Monoisotopic mass
- 409.13388831
Names & identifiers
- Preferred name
- Clk1-IN-1
- IUPAC
- 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole
- English name
- CLK1-IN-1
- Molecular formula
- C24H16FN5O
- Molecular weight
- 409.42
Names & synonyms
CLK1-IN-12123491-32-5(S)-5-(1-(1-(4-Fluorophenyl)ethyl)-1H-[1,2,3]triazolo[4,5-c]quinolin-8-yl)benzo[d]oxazole5-[1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole5-[1-[(1s)-1-(4-Fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-C]quinolin-8-Yl]-1,3-BenzoxazoleC24H16FN5OCLK1-IN-1?orb1710029CHEMBL4083249SCHEMBL30341840MFCD31692336AKOS032963937
Show more names
CLK1 inhibitor 1CLK1IN1,CLK1 IN 1,CLK-1-IN-11H-1,2,3-Triazolo[4,5-c]quinoline, 8-(5-benzoxazolyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-
MS-27041HY-103082CS-0023822G16360T10836SQZ
Database identifiers
- CAS
2123491-32-5- PubChem CID
- 129318964
- ChEMBL
CHEMBL4083249- Nikkaji
- J3.705.945E
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 631
Physicochemical properties
- Boiling point
- 641.5 · 641.5±55.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 50 mg/mL · DMSO : ≥ 50 mg/mL (122.12 mM)
- form
- Solid
- pka
- 4.85 · 4.85±0.30(Predicted)
- color
- White to off-white
Chemistry & industry
Applications
UsesCLK1-IN-1 is a potent and selective of Cdc2-like kinase 1 (CLK1) inhibitor, with an IC50 of 2 nM.
Related reactions
0 records
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Compound notes
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