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P-selectin antagonist 1

CAT: 0013-GTR19234138-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234138-01Size:10 mg
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Description
Compound 11b (P-selectin antagonist 1) is a dual pan-selectin and E-selectin antagonist, exhibiting an IC50 of 82 μM against pan-selectin and a KD of 0.91 μM for E-selectin. This small molecule is a research tool for studying selectin-mediated inflammation and cell adhesion in both in vitro and in vivo models.
CAS Number
2099111-75-6
Field of Research
Pharmacology & Drug Discovery
Smiles
CC[C@H]1C[C@@H] (C (=O) NCCCc2cn (CCCC (=O) Nc3cc (S (=O) (=O) [O-]) cc4cc (S (=O) (=O) [O-]) cc (S (=O) (=O) [O-]) c34) nn2) C[C@@H] (O[C@@H]2O[C@H] (CO) [C@H] (O) [C@H] (O[C@@H] (CC3CCCCC3) C (=O) [O-]) [C@H]2OC (=O) c2ccccc2) [C@@H]1O[C@@H]1O[C@@H] (C) [C@@H] (O) [C@@H] (O) [C@@H]1O.[Na+].[Na+].[Na+].[Na+]
Molecular Formula
C56H71N5Na4O25S3
Molecular Weight
1402.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

tetrasodium;(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S,5R)-3-ethyl-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonatonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate
CAS Number2099111-75-6
PubChem CID172653115
IUPAC Nametetrasodium;(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S,5R)-3-ethyl-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonatonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate
Molecular FormulaC56H71N5Na4O25S3
Molecular Weight1402.3
Topological Polar Surface Area499
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count27
Rotatable Bond Count23
Heavy Atom Count93
Formal Charge0
Complexity2650
SMILES
CC[C@H]1C[C@H](C[C@H]([C@@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)[O-])OC(=O)C5=CC=CC=C5)C(=O)NCCCC6=CN(N=N6)CCCC(=O)NC7=C8C(=CC(=C7)S(=O)(=O)[O-])C=C(C=C8S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C56H75N5O25S3.4Na/c1-3-31-21-34(52(68)57-18-10-16-35-27-61(60-59-35)19-11-17-43(63)58-38-25-36(87(72,73)74)22-33-23-37(88(75,76)77)26-42(44(33)38)89(78,79)80)24-39(49(31)86-55-48(67)47(66)45(64)29(2)81-55)83-56-51(85-54(71)32-14-8-5-9-15-32)50(46(65)41(28-62)84-56)82-40(53(69)70)20-30-12-6-4-7-13-30;;;;/h5,8-9,14-15,22-23,25-27,29-31,34,39-41,45-51,55-56,62,64-67H,3-4,6-7,10-13,16-21,24,28H2,1-2H3,(H,57,68)(H,58,63)(H,69,70)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;/q;4*+1/p-4/t29-,31-,34+,39+,40-,41+,45+,46-,47+,48-,49+,50-,51+,55-,56+;;;;/m0..../s1
InChIKey
ZHOVLCIUMKGICQ-ORJPRSQDSA-J
Chemical Structure
2D Structure
2D structure of tetrasodium;(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S,5R)-3-ethyl-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonatonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoate
CAS: 2099111-75-6
CID: 172653115
Formula: C56H71N5Na4O25S3
MW: 1402.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1402.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count27
Rotatable Bond Count23
Exact Mass1401.3191034
Monoisotopic Mass1401.3191034
Topological Polar Surface Area499 Ų
Heavy Atom Count93
Formal Charge0
Complexity2650
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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