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α4 integrin receptor antagonist 3

CAT: 0931-T89582-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89582-01Size:10 mg
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CAS Number
863226-74-8
Bioactivity
Compound 11, an α4 integrin receptor antagonist, exhibits oral activity and functions as an antagonist of the α4 integrin receptor. It efficiently inhibits the adhesion of K562 cells mediated by the interactions of α4β1/VCAM-1 and α4β7/MAdCAM-1, with IC50 values of 130 nM and 2 nM, respectively. Compound 11 also shows potential for use in studies using the DSS (dextran sulfate sodium) induced colitis mouse model.
Smiles
O(C)C1=C(C(=O)N(CCO)N=C1)C2=CC=C(C[C@H](NC(=O)C3=C(Cl)C=CC=C3Cl)C(O)=O)C=C2
Molecular Formula
C23H21Cl2N3O6
Molecular Weight
506.33
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-hydroxyethyl)-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CAS Number863226-74-8
PubChem CID11272114
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid
Molecular FormulaC23H21Cl2N3O6
Molecular Weight506.3
XLogP2.7
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity818
SMILES
COC1=C(C(=O)N(N=C1)CCO)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
InChIKey
BVCWBPBHALGRTA-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-hydroxyethyl)-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CAS: 863226-74-8
CID: 11272114
Formula: C23H21Cl2N3O6
MW: 506.3
Interactive 3D Structure
Loading 3D structure...
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Computed Properties
PropertyValue
Molecular Weight506.3
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass505.0807408
Monoisotopic Mass505.0807408
Topological Polar Surface Area129 Ų
Heavy Atom Count34
Formal Charge0
Complexity818
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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