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KAG-308

CAT: 0013-GTR19203721-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203721-01Size:25 mg
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Description
KAG-308
CAS Number
1215192-68-9
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
[H][C@]12C[C@@H] (O) [C@H] (\C=C\[C@@H] (O) [C@H] (C) c3cccc (C) c3) [C@@]1 ([H]) C (F) (F) \C (O2) =C\CCCc1nnn[nH]1
Molecular Formula
C24H30F2N4O3
Molecular Weight
460.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Kag-308

EP4-selective agonist shows efficacy for treating ulcerative colitis and can bring about lower risk of colorectal carcinogenesis; structure in first source

CAS Number1215192-68-9
PubChem CID67108613
IUPAC Name(2Z,3aR,4R,5R,6aS)-3,3-difluoro-4-[(E,3R,4R)-3-hydroxy-4-(3-methylphenyl)pent-1-enyl]-2-[4-(2H-tetrazol-5-yl)butylidene]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-5-ol
Molecular FormulaC24H30F2N4O3
Molecular Weight460.5
XLogP3.5
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity722
SMILES
CC1=CC(=CC=C1)[C@@H](C)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C(/C(=C/CCCC4=NNN=N4)/O3)(F)F)O)O
InChI
InChI=1S/C24H30F2N4O3/c1-14-6-5-7-16(12-14)15(2)18(31)11-10-17-19(32)13-20-23(17)24(25,26)21(33-20)8-3-4-9-22-27-29-30-28-22/h5-8,10-12,15,17-20,23,31-32H,3-4,9,13H2,1-2H3,(H,27,28,29,30)/b11-10+,21-8-/t15-,17+,18-,19-,20+,23-/m1/s1
InChIKey
KSELABKNBIUMGG-YGBAREPYSA-N
Chemical Structure
2D Structure
2D structure of Kag-308
CAS: 1215192-68-9
CID: 67108613
Formula: C24H30F2N4O3
MW: 460.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.5
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass460.22859716
Monoisotopic Mass460.22859716
Topological Polar Surface Area104 Ų
Heavy Atom Count33
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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