SB-705498

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Synonyms
Status
Molecule Category Free-form
UNII T74V9O0Y2W
EPA CompTox DTXSID20198236

Structure

InChI Key JYILLRHXRVTRSH-GFCCVEGCSA-N
Smiles O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChI
InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16BrF3N4O
Molecular Weight 429.24
AlogP 4.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 57.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Vanilloid receptor antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Transient receptor potential channel
- 32-100 - - 102
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 100 - - 102
Rattus norvegicus
- 32 - - -

Target Conservation

Protein: Vanilloid receptor
Description: Transient receptor potential cation channel subfamily V member 1
Organism : Homo sapiens
Q8NER1 ENSG00000196689

Cross References

Resources Reference
ChEMBL CHEMBL207433
DrugBank DB11883
FDA SRS T74V9O0Y2W
Guide to Pharmacology 4311
PubChem 9910486
SureChEMBL SCHEMBL1350298
ZINC ZINC000013985502
CONTENTS