BAYu9773   

GtoPdb Ligand ID: 3381

Synonyms: BAY u9773 | BAY-u 9773
Compound class: Synthetic organic
Comment: BAYu9773 is a dual CysLT1 and CysLT2 receptor antagonist.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 120.13
Molecular weight 472.23
XLogP 7.65
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)Sc1ccc(cc1)C(=O)O
Isomeric SMILES CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)Sc1ccc(cc1)C(=O)O
InChI InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t24-,25+/m0/s1
InChI Key PKJINWOACFYDQN-RBVMPENBSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid
Synonyms
BAY u9773 | BAY-u 9773
Database Links
ChEMBL Ligand CHEMBL285954
GtoPdb PubChem SID 178100399
PubChem CID 5311015
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