4-[[[1-(Quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
Basic information
- CAS
1196045-28-9- Standard SMILES
O=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3ccc4ccccc4n3)c12- InChIKey
HBDTYYZZYCVTIJ-UAPYVXQJSA-N- Molecular formula
- C28H26F3N3O3
- Average molar mass
- 509.5 g/mol
- Monoisotopic mass
- 509.19262619
Names & identifiers
- Preferred name
- 4-[[[1-(Quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
- IUPAC
- 4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
- English name
- ASP7657
- Molecular formula
- C28H26F3N3O3
- Molecular weight
- 509.52
Names & synonyms
ASP76571196045-28-9ASP-76574-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acidASP7657 (free base)34DDN9H2MYSCHEMBL987755orb1738211CHEMBL6068537SCHEMBL27855420SCHEMBL29466677HBDTYYZZYCVTIJ-UAPYVXQJSA-N
Show more names
Trans-4-((((1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)-1H-indol-7 yl) carbonyl) amino) methyl) cyclohexanecarboxylic acid methanesu lfonate
DA-50744HY-120598CS-0078413Cyclohexanecarboxylic acid, 4-[[[[1-(2-quinolinylmethyl)-5-(trifluoromethyl)-1H-indol-7-yl]carbonyl]amino]methyl]-, trans-trans-4-[[[[1-(2-quinolinylmethyl)-5-(trifluoromethyl)-1H-indol-7-yl]carbonyl]amino]methyl]-cyclohexanecarboxylic acid
Database identifiers
- CAS
1196045-28-9- PubChem CID
- 44515973
- ChEMBL
CHEMBL6068537- UNII
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 816
Physicochemical properties
- Boiling point
- 720.5 · 720.5±60.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- solubility
- 16.5 mg/mL; · DMF: 16.5mg/mL; DMSO: 16.5mg/mL; DMSO:PBS (pH 7.2) (1:3): 0.25mg/mL; Ethanol: 12.5mg/mL
- form
- A crystalline solid
- pka
- 4.82 · 4.82±0.10(Predicted)
Chemistry & industry
Applications
DescriptionASP7657 is a novel, potent, and selective prostaglandin EP4 receptor antagonist.
UsesASP7657 free base is an orally active EP4 receptor antagonist, with Kis of 2.21 and 6.02 nM for the human and rat EP4 receptors[1].
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…