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CXCR4 antagonist 7

CAT: 0013-GTR19187649-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187649-01Size:25 mg
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Description
Compound PARA-B is a potent and selective CXCR4 antagonist with an IC50 of 9.3 nM. This small molecule is a valuable research tool for studying CXCR4's role in HIV infection, cancer metastasis, inflammatory diseases, and WHIM syndrome in both cellular and animal models.
CAS Number
1185451-72-2
Field of Research
Cell Biology, Immunology & Inflammation, Immunology & Inflammation; Pharmacology & Drug Discovery, Infectious Disease & Virology, Pharmacology & Drug Discovery, Protein Biochemistry
Smiles
C (=C/C1=CC=C (O) C=C1) \N2C (=O) \C (=C\CCNC (=N) N) \NC2=O
Molecular Formula
C15H17N5O3
Molecular Weight
315.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

parazoanthine B
CAS Number1185451-72-2
PubChem CID44482059
IUPAC Name2-[(3Z)-3-[1-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-ylidene]propyl]guanidine
Molecular FormulaC15H17N5O3
Molecular Weight315.33
XLogP0
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity543
SMILES
C1=CC(=CC=C1/C=C/N2C(=O)/C(=C/CCN=C(N)N)/NC2=O)O
InChI
InChI=1S/C15H17N5O3/c16-14(17)18-8-1-2-12-13(22)20(15(23)19-12)9-7-10-3-5-11(21)6-4-10/h2-7,9,21H,1,8H2,(H,19,23)(H4,16,17,18)/b9-7+,12-2-
InChIKey
BRHUBARRWPTWNX-MMYPVXKMSA-N
Chemical Structure
2D Structure
2D structure of parazoanthine B
CAS: 1185451-72-2
CID: 44482059
Formula: C15H17N5O3
MW: 315.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.33
XLogP30
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass315.13313942
Monoisotopic Mass315.13313942
Topological Polar Surface Area134 Ų
Heavy Atom Count23
Formal Charge0
Complexity543
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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