LY-288513   

GtoPdb Ligand ID: 902

Synonyms: LY-288512
Compound class: Synthetic organic
Comment: This ligand is a stereoisomer of LY262691 and the names of the two compounds have been used interchangeably in the literature.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 61.44
Molecular weight 435.06
XLogP 4.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Brc1ccc(cc1)NC(=O)N1NC(=O)C(C1c1ccccc1)c1ccccc1
Isomeric SMILES Brc1ccc(cc1)NC(=O)N1NC(=O)[C@@H]([C@H]1c1ccccc1)c1ccccc1
InChI InChI=1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)/t19-,20-/m1/s1
InChI Key LMUQHXHWJWQXSD-WOJBJXKFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
Synonyms
LY-288512
Database Links
CAS Registry No. 147523-65-7 (source: Scifinder)
ChEMBL Ligand CHEMBL117281
GtoPdb PubChem SID 135650545
PubChem CID 6956374
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