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SHA 68

CAT: 0013-GTR19259643-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259643-02Size:250 mg
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Description
SHA 68 is a potent and selective non-peptide neuropeptide S receptor (NPSR) antagonist with IC50s of 22.0 and 23.8 nM for NPSR Asn107 and NPSR Ile107, respectively. SHA 68 has limited the blood-brain barrier (BBB) penetration and the activity in neuralgia.
CAS Number
847553-89-3
Purity
>98%
Smiles
O=C1N2CCN (CC2C (C2C=CC=CC=2) (C2C=CC=CC=2) O1) C (NCC1C=CC (F) =CC=1) =O
Molecular Formula
C26H24FN3O3
Molecular Weight
445.485469818115
Notes
For research use only.

Chemical Information

Sha-68
CAS Number847553-89-3
PubChem CID11374217
IUPAC NameN-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
Molecular FormulaC26H24FN3O3
Molecular Weight445.5
XLogP3.7
Topological Polar Surface Area61.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity681
SMILES
C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
InChIKey
SFRQIPRTNYHJHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sha-68
CAS: 847553-89-3
CID: 11374217
Formula: C26H24FN3O3
MW: 445.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass445.18016980
Monoisotopic Mass445.18016980
Topological Polar Surface Area61.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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