AM-461   

GtoPdb Ligand ID: 10170

Synonyms: AM461 | Compound 1 [WO2011085033]
Compound class: Synthetic organic
Comment: AM-461 is a prostanoid DP2 receptor antagonist. It is one of the chemical structures claimed (Compound 1) in patent WO2011085033 for use in treating PGD2-mediated inflammatory allergic responses, particularly asthmatic symptoms [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 110.16
Molecular weight 459.21
XLogP 4.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1Oc1ccc(cc1CSC(C)(C)C)NC(=O)C(C)(C)C)CC(=O)O
Isomeric SMILES COc1ccc(cc1Oc1ccc(cc1CSC(C)(C)C)NC(=O)C(C)(C)C)CC(=O)O
InChI InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)
InChI Key SDHFXINHZHARIB-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
Synonyms
AM461 | Compound 1 [WO2011085033]
Database Links
CAS Registry No. 1203503-64-3 (source: PubChem)
GtoPdb PubChem SID 381118880
PubChem CID 44600763
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