SCH-900229   Click here for help

GtoPdb Ligand ID: 8848

Synonyms: SCH 900229 | SCH900229
Compound class: Synthetic organic
Comment: SCH-900229 is a presinilin (PS) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 103.5
Molecular weight 506.04
XLogP 3.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)S(=O)(=O)C12CCOC(C1COc1c2c(F)ccc1F)CCS(=O)(=O)C
Isomeric SMILES Clc1ccc(cc1)S(=O)(=O)[C@@]12CCO[C@H]([C@@H]1COc1c2c(F)ccc1F)CCS(=O)(=O)C
InChI InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1
InChI Key AMXSRXZYBDALJG-XERREHJYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene
Synonyms Click here for help
SCH 900229 | SCH900229
Database Links Click here for help
ChEMBL Ligand CHEMBL2159511
GtoPdb PubChem SID 252827505
PubChem CID 25164607
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