BAY-545   Click here for help

GtoPdb Ligand ID: 11224

Synonyms: BAY545 | compound 8 [PMID: 30576906]
Compound class: Synthetic organic
Comment: BAY-545 is an A2B receptor antagonist that is suitable for use in vivo [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 112.78
Molecular weight 433.13
XLogP 3.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCn1c(=O)c2c(C)c(sc2n(c1=O)CCC(F)(F)F)C(=O)N1CCC(CC1)O
Isomeric SMILES CCn1c(=O)c2c(C)c(sc2n(c1=O)CCC(F)(F)F)C(=O)N1CCC(CC1)O
InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3
InChI Key NTYVAKNEYLJAPT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
Synonyms Click here for help
BAY545 | compound 8 [PMID: 30576906]
Database Links Click here for help
GtoPdb PubChem SID 434122284
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