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ASP7657

CAT: 0931-T71269-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T71269-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1196045-28-9
Target
Others, Prostaglandin Receptor
Related Pathways
Immunology/Inflammation, GPCR/G Protein, Others
Bioactivity
ASP7657 is a novel, potent, and selective prostaglandin EP4 receptor antagonist.
Smiles
C(NC[C@@H]1CC[C@@H](C(O)=O)CC1)(=O)C2=C3C(=CC(C(F)(F)F)=C2)C=CN3CC4=NC5=C(C=C4)C=CC=C5
Molecular Formula
C28H26F3N3O3
Molecular Weight
509.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[[[1-(Quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CAS Number1196045-28-9
PubChem CID44515973
IUPAC Name4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
Molecular FormulaC28H26F3N3O3
Molecular Weight509.5
XLogP5.1
Topological Polar Surface Area84.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity816
SMILES
C1CC(CCC1CNC(=O)C2=C3C(=CC(=C2)C(F)(F)F)C=CN3CC4=NC5=CC=CC=C5C=C4)C(=O)O
InChI
InChI=1S/C28H26F3N3O3/c29-28(30,31)21-13-20-11-12-34(16-22-10-9-18-3-1-2-4-24(18)33-22)25(20)23(14-21)26(35)32-15-17-5-7-19(8-6-17)27(36)37/h1-4,9-14,17,19H,5-8,15-16H2,(H,32,35)(H,36,37)
InChIKey
HBDTYYZZYCVTIJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[[1-(Quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CAS: 1196045-28-9
CID: 44515973
Formula: C28H26F3N3O3
MW: 509.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.5
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass509.19262619
Monoisotopic Mass509.19262619
Topological Polar Surface Area84.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity816
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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