AZD1981   

GtoPdb Ligand ID: 7680

Synonyms: AZD 1981 | AZD-1981
Compound class: Synthetic organic
Comment: AZD1981 was an investigational compound being assessed as a potential treatment for asthma. Mechanistically it is a potent, orally active, selective and reversible antagonist of the DP2 receptor (CRTH2).
This compound is now included for repurposing in the AstaZeneca's Open Innovation Pharmacology Toolbox. It was also Case Study (2) in the AZ 2014 review paper [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 96.63
Molecular weight 388.06
XLogP 4.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)Nc1cccc2c1c(Sc1ccc(cc1)Cl)c(n2CC(=O)O)C
Isomeric SMILES CC(=O)Nc1cccc2c1c(Sc1ccc(cc1)Cl)c(n2CC(=O)O)C
InChI InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
InChI Key JWYIGNODXSRKGP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
Synonyms
AZD 1981 | AZD-1981
Database Links
CAS Registry No. 802904-66-1 (source: SciFinder)
ChEMBL Ligand CHEMBL1914489
GtoPdb PubChem SID 223366015
PubChem CID 11292191
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