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AF40431

CAT: 0931-T13530-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T13530-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
181125-92-8
Target
Others, Neurotensin Receptor
Related Pathways
Others, GPCR/G Protein
Bioactivity
AF40431 is the first reported small-molecule ligand of sortilin (IC50: 4.4 μM; Kd: 0.7 μM) . AF40431 is bound in the neurotensin-binding site of sortilin.
Smiles
CC(C)C[C@H](NCc1c(O)ccc2c(C)cc(=O)oc12)C(O)=O
Molecular Formula
C17H21NO5
Molecular Weight
319.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[(7-Hydroxy-4-Methyl-2-Oxo-2h-Chromen-8-Yl)methyl]-L-Leucine
CAS Number181125-92-8
PubChem CID5391672
IUPAC Name(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid
Molecular FormulaC17H21NO5
Molecular Weight319.4
XLogP0.4
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity487
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CN[C@@H](CC(C)C)C(=O)O)O
InChI
InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKey
YPJLUCAXHFPZJD-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of N-[(7-Hydroxy-4-Methyl-2-Oxo-2h-Chromen-8-Yl)methyl]-L-Leucine
CAS: 181125-92-8
CID: 5391672
Formula: C17H21NO5
MW: 319.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.4
XLogP30.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass319.14197277
Monoisotopic Mass319.14197277
Topological Polar Surface Area95.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-124673-01AF40431

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