UCPH-101   Click here for help

GtoPdb Ligand ID: 4609

Synonyms: UCPH101
Compound class: Synthetic organic
Comment: UCPH101 is a negative allosteric modulator of solute carrier 1 (SLC1) family transporter EAAT1 (SLC1A3) [1,3], with utility as a pharmacological tool. The X-ray crystal structure of the ligand-bound transporter is published in [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 85.34
Molecular weight 422.16
XLogP 3.98
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(cc1)C1C2=C(OC(=C1C#N)N)CC(CC2=O)c1cccc2c1cccc2
Isomeric SMILES COc1ccc(cc1)C1C2=C(OC(=C1C#N)N)CC(CC2=O)c1cccc2c1cccc2
InChI InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3
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Compound class Synthetic organic
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CAS Registry No. 1118460-77-7 (source: Scifinder)
ChEMBL Ligand CHEMBL474133
GtoPdb PubChem SID 178101329
PubChem CID 25223366
Search Google for chemical match using the InChIKey YBMGNDPBARCLFT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YBMGNDPBARCLFT
UniChem Compound Search for chemical match using the InChIKey YBMGNDPBARCLFT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YBMGNDPBARCLFT-UHFFFAOYSA-N

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UCPH 101 (links to external site)
Cat. No. 3490