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CU-CPT 4a

CAT: 1568-C03557-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C03557-02Size:25 mg
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CAS Number
1279713-77-7
Synonyms
TLR3-IN-1
SKU
C03557-5mg
Target
TLR
Applications
Immunology & Inflammation
Additionnal Information
CU-CPT 4a (TLR3-IN-1) is a potent small molecule antagonist of TLR3 with an IC50 of 3.44 μM that also inhibits TLR3/dsRNA-mediated signaling, including TNF-α and IL-1β expression. It is a valuable tool for studying protein-RNA complexes.

Chemical Information

CU CPT 4a
CAS Number1279713-77-7
PubChem CID53242268
IUPAC Name(2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.8
XLogP4.9
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity503
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl
InChI
InChI=1S/C18H13ClFNO3S/c19-15-12-7-6-11(20)9-14(12)25-16(15)17(22)21-13(18(23)24)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKey
IAASQMCXDRISAV-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of CU CPT 4a
CAS: 1279713-77-7
CID: 53242268
Formula: C18H13ClFNO3S
MW: 377.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.8
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass377.0288703
Monoisotopic Mass377.0288703
Topological Polar Surface Area94.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity503
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

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