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HA-155

CAT: 0013-GTR19156339-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156339-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HA155 is a boronic acid-based compound, inhibiting ATX with IC50 of 5.7 nM by selectively binding to its catalytic threonine.
CAS Number
1229652-22-5
Product Name Alternative
Autotaxin Inhibitor IV
Purity
>98% (HPLC)
Solubility
DMSO:10 mM
Smiles
B (C1=CC=C (C=C1) COC2=CC=C (C=C2) /C=C\3/C (=O) N (C (=O) S3) CC4=CC=C (C=C4) F) (O) O
Molecular Formula
C24H19BFNO5S
Molecular Weight
463.29
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CAS Number1229652-22-5
PubChem CID46856189
IUPAC Name[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
Molecular FormulaC24H19BFNO5S
Molecular Weight463.3
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity714
SMILES
B(C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=C(C=C4)F)(O)O
InChI
InChI=1S/C24H19BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
InChIKey
BRWUZCBSWABPMR-XKZIYDEJSA-N
Chemical Structure
2D Structure
2D structure of [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
CAS: 1229652-22-5
CID: 46856189
Formula: C24H19BFNO5S
MW: 463.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass463.1061022
Monoisotopic Mass463.1061022
Topological Polar Surface Area112 Ų
Heavy Atom Count33
Formal Charge0
Complexity714
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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