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AF40431

CAT: 0804-HY-124673-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-124673-02Size:10 mg
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Description
AF40431, the first reported small-molecule ligand of sortilin, has an IC50 of 4.4 µM and a Kd of 0.7 µM . AF40431 is bound in the neurotensin-binding site of sortilin[1].
CAS Number
181125-92-8
UNSPSC
12352005
Target
Neurotensin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/af40431.html
Purity
98.09
Solubility
DMSO : 25 mg/mL (ultrasonic; adjust pH to 1 with TFA)
Smiles
CC(C)C[C@@H](C(O)=O)NCC1=C(O2)C(C(C)=CC2=O)=CC=C1O
Molecular Formula
C17H21NO5
Molecular Weight
319.35
References & Citations
[1]Andersen JL, et al. Identification of the first small-molecule ligand of the neuronal receptor sortilin and structure determination of the receptor-ligand complex. Acta Crystallogr D Biol Crystallogr. 2014 Feb;70 (Pt 2) :451-60.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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
T13530-01AF40431

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