bitopertin   Click here for help

GtoPdb Ligand ID: 7546

Synonyms: paliflutine | RG1678 | RO-4917838
Compound class: Synthetic organic
Comment: Bitopertin is a non-competitive glycine transporter 1 (GlyT1) inhibitor (functionally a glycine reuptake inhibitor) that was developed by Roche as a potential anti-schizophrenia drug. Its chemical structure is represented in ChEMBL by the R-isomer, CHEMBL1169880.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 88.19
Molecular weight 543.11
XLogP 5.38
No. Lipinski's rules broken 1
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Canonical SMILES Fc1cc(cnc1N1CCN(CC1)C(=O)c1cc(ccc1OC(C(F)(F)F)C)S(=O)(=O)C)C(F)(F)F
Isomeric SMILES Fc1cc(cnc1N1CCN(CC1)C(=O)c1cc(ccc1O[C@H](C(F)(F)F)C)S(=O)(=O)C)C(F)(F)F
InChI InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9319 bitopertin
Synonyms Click here for help
paliflutine | RG1678 | RO-4917838
Database Links Click here for help
CAS Registry No. 845614-11-1
GtoPdb PubChem SID 223365882
PubChem CID 24946690
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Wikipedia Bitopertin