YCT529   Click here for help

GtoPdb Ligand ID: 11954

Compound class: Synthetic organic
Comment: YCT529 is an oral retinoic acid receptor alpha (RAR-α) antagonist, that is being investigated as a non-hormonal male contraceptive. Its development and function were presented at the spring meeting of the American Chemical Society (ACS) in March 2022. Antagonising RAR-α disrupts spermatogenesis. YCT529 is formulated as a sodium salt. The RAR-α-selective antagonists BMS-189532 and BMS-189614 have been reported previously [1-2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 65.15
Molecular weight 434.18
XLogP 7
No. Lipinski's rules broken 1
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Canonical SMILES Cc1ccc(cc1)C1=CC(C)(C)Oc2c1cc(cc2)c1ccc([nH]1)c1ccc(cc1)C(=O)[O-]
Isomeric SMILES Cc1ccc(cc1)C1=CC(C)(C)Oc2c1cc(cc2)c1ccc([nH]1)c1ccc(cc1)C(=O)[O-]
InChI InChI=1S/C29H25NO3/c1-18-4-6-19(7-5-18)24-17-29(2,3)33-27-15-12-22(16-23(24)27)26-14-13-25(30-26)20-8-10-21(11-9-20)28(31)32/h4-17,30H,1-3H3,(H,31,32)/p-1
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 461663509
PubChem CID 162679553
Search Google for chemical match using the InChIKey QLXSCDXZOYRDAX-UHFFFAOYSA-M
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