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
SMILES / InChI / InChIKey
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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
InChI Key QLXSCDXZOYRDAX-UHFFFAOYSA-M
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 461663509
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