BAY1214784   Click here for help

GtoPdb Ligand ID: 12784

Synonyms: BAY 1214784 | BAY-1214784 | BAY-784 | compound 5a [PMID: 32960053] | ent-5a [1]
Compound class: Synthetic organic
Comment: BAY1214784 is an oral, small molecule GnRH receptor antagonist [1]. It was designed to lower plasma LH levels in postmenopausal women as a mechanism to manage the hormone-driven symptoms of uterine fibroids.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 129.74
Molecular weight 672.11
XLogP 2.61
No. Lipinski's rules broken 1
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Canonical SMILES C1CC1[C@H]2C3(CCS(=O)(=O)CC3)C4=CC(=CC=C4N2S(=O)(=O)C5=CC=C(C=C5)F)C(=O)NCC6=NC=C(C=C6Cl)C(F)(F)F
Isomeric SMILES ClC1=C(CNC(C2=CC=C3N(S(=O)(C4=CC=C(F)C=C4)=O)[C@@H](C5CC5)C6(CCS(CC6)(=O)=O)C3=C2)=O)N=CC(C(F)(F)F)=C1
InChI InChI=1S/C29H26ClF4N3O5S2/c30-23-14-19(29(32,33)34)15-35-24(23)16-36-27(38)18-3-8-25-22(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)/t26-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BAY 1214784 | BAY-1214784 | BAY-784 | compound 5a [PMID: 32960053] | ent-5a [1]
Database Links Click here for help
Specialist databases
GPCRdb Ligand BAY1214784
Other databases
BindingDB Ligand 50548493
CAS Registry No. 1631164-24-3 (source: PubChem)
ChEMBL Ligand CHEMBL4537788
GtoPdb PubChem SID 483123332
PubChem CID 85469632
Search Google for chemical match using the InChIKey PZGSYNNVPNLHQG-SANMLTNESA-N
Search Google for chemicals with the same backbone PZGSYNNVPNLHQG
UniChem Compound Search for chemical match using the InChIKey PZGSYNNVPNLHQG-SANMLTNESA-N
UniChem Connectivity Search for chemical match using the InChIKey PZGSYNNVPNLHQG-SANMLTNESA-N