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PF-8380

CAT: 1410-M10512-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M10512-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Potent autotaxin inhibitor (IC50 = 2.8 nM in isolated enzyme assay; 101 nM in human whole blood) .
CAS Number
1144035-53-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
478.33
Molecular Formula
C22H21Cl2N3O5
Notes
Research use only, not for human use.
Receptor
Autotaxin

Chemical Information

PF-8380
CAS Number1144035-53-9
PubChem CID25265312
IUPAC Name(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
Molecular FormulaC22H21Cl2N3O5
Molecular Weight478.3
XLogP3.2
Topological Polar Surface Area88.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity693
SMILES
C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)NC(=O)O3)C(=O)OCC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
InChIKey
JMSUDQYHPSNBSN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PF-8380
CAS: 1144035-53-9
CID: 25265312
Formula: C22H21Cl2N3O5
MW: 478.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.3
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass477.0858262
Monoisotopic Mass477.0858262
Topological Polar Surface Area88.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity693
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A3720-50PF-8380
256219-01PF 8380

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