SAFOTIBANT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 02HU8HWP7U
EPA CompTox DTXSID20212769

Structure

InChI Key AMTQCENHQIDBHQ-UHFFFAOYSA-N
Smiles COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
InChI
InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34N4O5S
Molecular Weight 502.64
AlogP 1.96
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 100.54
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Bradykinin B1 receptor antagonist ANTAGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Bradykinin receptor
- - - 0.3-6.5 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.3-0.35 -
Mus musculus
- - - 6.5 -
Rattus norvegicus
- - - - 46-57

Target Conservation

Protein: Bradykinin B1 receptor
Description: B1 bradykinin receptor
Organism : Homo sapiens
P46663 ENSG00000100739

Cross References

Resources Reference
ChEMBL CHEMBL1254771
FDA SRS 02HU8HWP7U
PubChem 11953367
SureChEMBL SCHEMBL1723565
CONTENTS