BITOPERTIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII Q8L6AN59YY
EPA CompTox DTXSID80233556

Structure

InChI Key YUUGYIUSCYNSQR-LBPRGKRZSA-N
Smiles C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)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

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20F7N3O4S
Molecular Weight 543.46
AlogP 3.94
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 79.81
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Glycine transporter 1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 47 67-95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 47 67-95

Target Conservation

Protein: Glycine transporter 1
Description: Sodium- and chloride-dependent glycine transporter 1
Organism : Homo sapiens
P48067 ENSG00000196517

Cross References

Resources Reference
ChEMBL CHEMBL1171829
DrugBank DB12426
FDA SRS Q8L6AN59YY
Guide to Pharmacology 7546
PubChem 24946690
SureChEMBL SCHEMBL562490
ZINC ZINC000053294258
CONTENTS