SAFOTIBANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 02HU8HWP7U

Structure
InChI Key AMTQCENHQIDBHQ-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Bradykinin B1 receptor 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
- - - 0-0 -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1254771
EPA CompTox DTXSID20212769
FDA SRS 02HU8HWP7U
PubChem 11953367
SureChEMBL SCHEMBL1723565
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