firazorexton   Click here for help

GtoPdb Ligand ID: 12603

Synonyms: TAK-994 (firazorexton sesquihydrate)
Compound class: Synthetic organic
Comment: Firazorexton (TAK-994) is a selective OX2 orexin receptor agonist (700-fold selectivity) [2]. Note that TAK-994 refers to a sesquihydrate formulation of firazorexton.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 95.09
Molecular weight 470.51
XLogP 0.63
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)(C(=O)N1CC[C@@H]([C@@H]1CC2=CC=CC(=C2F)C3=CC(=CC(=C3)F)F)NS(=O)(=O)C)O
Isomeric SMILES CC(C)(C(=O)N1CC[C@@H]([C@@H]1CC2=C(C(=CC=C2)C3=CC(=CC(=C3)F)F)F)NS(=O)(=O)C)O
InChI InChI=1S/C22H25F3N2O4S/c1-22(2,29)21(28)27-8-7-18(26-32(3,30)31)19(27)11-13-5-4-6-17(20(13)25)14-9-15(23)12-16(24)10-14/h4-6,9-10,12,18-19,26,29H,7-8,11H2,1-3H3/t18-,19-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11406 firazorexton
Synonyms Click here for help
TAK-994 (firazorexton sesquihydrate)
Database Links Click here for help
Specialist databases
GPCRdb Ligand firazorexton
Other databases
CAS Registry No. 2274802-95-6 (source: WHO INN record)
GtoPdb PubChem SID 479821393
PubChem CID 137460733
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UniChem Compound Search for chemical match using the InChIKey VOSAWOSMGPKQEQ-OALUTQOASA-N
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