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ARRY-502

CAT: 0013-GTR19208138-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208138-01Size:25 mg
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Description
ARRY-502 is a selective CRTH2 (DP2) antagonist for research use. It is employed in vitro and in vivo to investigate allergic asthma pathways by blocking prostaglandin D2-mediated chemotaxis of Th2 cells and eosinophils, key mechanisms in airway inflammation.
CAS Number
1202891-16-4
Smiles
C (O) (=O) [C@@H]1C=2C (=CC (OC3=CC=C (C (NCCC4=C (OC) C=C (Cl) C=C4) =O) C=C3) =C (Cl) C2) OCC1
Molecular Formula
C26H23Cl2NO6
Molecular Weight
516.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2H-1-Benzopyran-4-carboxylic acid, 6-chloro-7-(4-(((2-(4-chloro-2-methoxyphenyl)ethyl)amino)carbonyl)phenoxy)-3,4-dihydro-, (4S)-

ARRY-502 is under investigation in clinical trial NCT01561690 (A Study of ARRY-502 in Patients With Persistent Asthma).

CAS Number1202891-16-4
PubChem CID131633366
IUPAC Name(4S)-6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
Molecular FormulaC26H23Cl2NO6
Molecular Weight516.4
XLogP5.5
Topological Polar Surface Area94.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity718
SMILES
COC1=C(C=CC(=C1)Cl)CCNC(=O)C2=CC=C(C=C2)OC3=C(C=C4[C@H](CCOC4=C3)C(=O)O)Cl
InChI
InChI=1S/C26H23Cl2NO6/c1-33-22-12-17(27)5-2-15(22)8-10-29-25(30)16-3-6-18(7-4-16)35-24-14-23-20(13-21(24)28)19(26(31)32)9-11-34-23/h2-7,12-14,19H,8-11H2,1H3,(H,29,30)(H,31,32)/t19-/m0/s1
InChIKey
QIDYUNXQPQEJEC-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of 2H-1-Benzopyran-4-carboxylic acid, 6-chloro-7-(4-(((2-(4-chloro-2-methoxyphenyl)ethyl)amino)carbonyl)phenoxy)-3,4-dihydro-, (4S)-
CAS: 1202891-16-4
CID: 131633366
Formula: C26H23Cl2NO6
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass515.0902428
Monoisotopic Mass515.0902428
Topological Polar Surface Area94.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity718
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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