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TR-14035

CAT: 1410-M13660-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M13660-02Size:1 mL x 10 mM in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A potent, orally bioavailable, dual α4β7/α4β1 integrin antagonist with IC50 of 7/87 nM.
CAS Number
232271-19-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
474.3333
Molecular Formula
C24H21Cl2NO5
Notes
Research use only, not for human use.
Receptor
Α4β7integrin|α4β1integrin

Chemical Information

(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid
CAS Number232271-19-1
PubChem CID9912743
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
Molecular FormulaC24H21Cl2NO5
Molecular Weight474.3
XLogP5.6
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity606
SMILES
COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKey
DRSJLVGDSNWQBI-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid
CAS: 232271-19-1
CID: 9912743
Formula: C24H21Cl2NO5
MW: 474.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.3
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass473.0796782
Monoisotopic Mass473.0796782
Topological Polar Surface Area84.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity606
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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