ARRY-502   

GtoPdb Ligand ID: 10179

Synonyms: ARRY502 | example 237, enantiomer 1 [WO2009158426A1]
Compound class: Synthetic organic
Comment: ARRY-502 is an oral, potent and selective prostaglandin D2 receptor 2 (DP2) antagonist. It is the (4S) enantiomer of one of the chemical structures (example 237) claimed in Array Biopharma's patent WO2009158426A1
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 94.09
Molecular weight 515.09
XLogP 5.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(Cl)ccc1CCNC(=O)c1ccc(cc1)Oc1cc2OCCC(c2cc1Cl)C(=O)O
Isomeric SMILES COc1cc(Cl)ccc1CCNC(=O)c1ccc(cc1)Oc1cc2OCC[C@@H](c2cc1Cl)C(=O)O
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
InChI Key QIDYUNXQPQEJEC-IBGZPJMESA-N
Classification
Compound class Synthetic organic
Synonyms
ARRY502 | example 237, enantiomer 1 [WO2009158426A1]
Database Links
BindingDB Ligand 234938
CAS Registry No. 1202891-16-4 (source: PubChem)
GtoPdb PubChem SID 381118889
PubChem CID 131633366
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