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A457

CAT: 0931-T23595-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T23595-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1233923-95-9
Target
Others, Neuropeptide Y Receptor
Related Pathways
Neuroscience, Others, GPCR/G Protein
Bioactivity
A457 is an antagonist of the prokineticin receptor.
Smiles
ClC1=C2C(=CC(CN(C(=O)C3CN(CC4=CC=CC=C4)CC3)CC(C)C)=C1)OCCCO2
Molecular Formula
C26H33ClN2O3
Molecular Weight
457
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A457 Antagonist
CAS Number1233923-95-9
PubChem CID58080413
IUPAC Name1-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
Molecular FormulaC26H33ClN2O3
Molecular Weight457.0
XLogP4.9
Topological Polar Surface Area42
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity598
SMILES
CC(C)CN(CC1=CC2=C(C(=C1)Cl)OCCCO2)C(=O)C3CCN(C3)CC4=CC=CC=C4
InChI
InChI=1S/C26H33ClN2O3/c1-19(2)15-29(17-21-13-23(27)25-24(14-21)31-11-6-12-32-25)26(30)22-9-10-28(18-22)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-2H3
InChIKey
IOXBZEKQVLIIQH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A457 Antagonist
CAS: 1233923-95-9
CID: 58080413
Formula: C26H33ClN2O3
MW: 457.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.0
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass456.2179706
Monoisotopic Mass456.2179706
Topological Polar Surface Area42 Ų
Heavy Atom Count32
Formal Charge0
Complexity598
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

Alternative Products

CatalogName
GTR19200629-01A457

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