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ML401

CAT: 0804-HY-116814-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-116814-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML401, a potent chemical probe, selectively antagonizes EBI2 (also known as GPR183) with an IC50 of 1.03 nM. ML401 displays activity in a chemotaxis assay (IC50=6.24 nM) . ML401 shows good stability and no toxicity[1].
CAS Number
1597489-14-9
Product Name Alternative
(S)-4-Carboxyphenylglycine, (R)-4-Carboxyphenylglycine, (RS)-4-Carboxyphenylglycine
UNSPSC
12352005
Target
EBI2/GPR183
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ml401.html
Purity
99.93
Solubility
DMSO : 10.42 mg/mL (ultrasonic)
Smiles
O=C(/C=C/C1=CC=C(C=C1)Br)N2CCN(CC2)CC3=CC=C(C=C3)Cl
Molecular Formula
C20H20BrClN2O
Molecular Weight
419.74
References & Citations
[1]Ardecky R, et al. Functional Antagonists of EBI-2. Probe Reports from the NIH Molecular Libraries Program [Internet].
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

(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CAS Number1597489-14-9
PubChem CID73169083
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
Molecular FormulaC20H20BrClN2O
Molecular Weight419.7
XLogP4.4
Topological Polar Surface Area23.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity449
SMILES
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H20BrClN2O/c21-18-6-1-16(2-7-18)5-10-20(25)24-13-11-23(12-14-24)15-17-3-8-19(22)9-4-17/h1-10H,11-15H2/b10-5+
InChIKey
NXTNVQJKGHAGAX-BJMVGYQFSA-N
Chemical Structure
2D Structure
2D structure of (E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CAS: 1597489-14-9
CID: 73169083
Formula: C20H20BrClN2O
MW: 419.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.7
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass418.04475
Monoisotopic Mass418.04475
Topological Polar Surface Area23.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity449
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BA5310-5ML401
A18799-1ML401 1mg
A18799-25ML401 25mg
A18799-500ML401 500mg
A18799-100ML401 100mg
A18799-10ML401 10mg
A18799-5ML401 5mg
A18799-2ML401 2mg
A18799-50ML401 50mg

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