MRS4458   Click here for help

GtoPdb Ligand ID: 9998

Synonyms: compound 20 [Yu et al., 2018]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MRS4458 is a P2Y14 receptor antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 150.85
Molecular weight 515.12
XLogP 3.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCCNC(=O)c1ccc(s1)c1cc(cc(c1)n1nnc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
Isomeric SMILES NCCCNC(=O)c1ccc(s1)c1cc(cc(c1)n1nnc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
InChI InChI=1S/C24H20F3N5O3S/c25-24(26,27)17-4-2-14(3-5-17)19-13-32(31-30-19)18-11-15(10-16(12-18)23(34)35)20-6-7-21(36-20)22(33)29-9-1-8-28/h2-7,10-13H,1,8-9,28H2,(H,29,33)(H,34,35)
InChI Key VYXSDIPOJBFWHQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid
Synonyms Click here for help
compound 20 [Yu et al., 2018]
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRS4458
Other databases
GtoPdb PubChem SID 374883885
Search Google for chemical match using the InChIKey VYXSDIPOJBFWHQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VYXSDIPOJBFWHQ
UniChem Compound Search for chemical match using the InChIKey VYXSDIPOJBFWHQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VYXSDIPOJBFWHQ-UHFFFAOYSA-N