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CCG258747

CAT: 0931-T63411-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63411-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2615910-00-2
Target
Others, Opioid Receptor
Related Pathways
Others, Neuroscience, Endocrinology/Hormones, GPCR/G Protein
Bioactivity
CCG258747 is a novel, selective inhibitor of the GRK2 subfamily.
Smiles
[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)c(c1)C(=O)NCc1n[nH]c2ccccc12
Molecular Formula
C28H27FN4O4
Molecular Weight
502.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 146019255
CAS Number2615910-00-2
PubChem CID146019255
IUPAC Name5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2H-indazol-3-ylmethyl)benzamide
Molecular FormulaC28H27FN4O4
Molecular Weight502.5
XLogP4
Topological Polar Surface Area97.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity776
SMILES
C1CNC[C@H]([C@@H]1C2=CC(=C(C=C2)F)C(=O)NCC3=C4C=CC=CC4=NN3)COC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C28H27FN4O4/c29-23-7-5-17(11-22(23)28(34)31-14-25-21-3-1-2-4-24(21)32-33-25)20-9-10-30-13-18(20)15-35-19-6-8-26-27(12-19)37-16-36-26/h1-8,11-12,18,20,30H,9-10,13-16H2,(H,31,34)(H,32,33)/t18-,20-/m0/s1
InChIKey
KGSBEYKVWODBRD-ICSRJNTNSA-N
Chemical Structure
2D Structure
2D structure of CID 146019255
CAS: 2615910-00-2
CID: 146019255
Formula: C28H27FN4O4
MW: 502.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.5
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass502.20163352
Monoisotopic Mass502.20163352
Topological Polar Surface Area97.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5642-10CCG258747

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