IPTACOPAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category UNKNOWN
UNII 8E05T07Z6W

Structure

InChI Key RENRQMCACQEWFC-UGKGYDQZSA-N
Smiles CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChI
InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30N2O4
Molecular Weight 422.53
AlogP 4.93
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 74.79
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 31.0

Bioactivity

Mechanism of Action Action Reference
Complement factor B inhibitor INHIBITOR Other Other
Protein: Complement factor B
Description: Complement factor B
Organism : Homo sapiens
P00751 ENSG00000241253
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 110 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 12-400 8 - -
Assay Description Organism Bioactivity Reference
Binding affinity to human serine protease factor B by SPR assay Homo sapiens 7.9 nM
Inhibition of human serine protease factor B by TR-FRET based competition binding assay Homo sapiens 12.0 nM
Inhibition of serine protease factor B in 50% human whole blood assessed as reduction in alternative pathway-mediated membrane attack complex formation pre-incubated for 15 mins before activated zymosan A stimulation for 50 mins by ELISA Homo sapiens 130.0 nM
Inhibition of serine protease factor B in 50% mouse serum assessed as reduction in C3b deposition pre-incubated for 15 mins before activated zymosan A stimulation for 50 mins by ELISA Mus musculus 110.0 nM
Inhibition of C3d+iC3b formation in plasma of C57BL/6 mouse model of LPS-induced AP complement activation at 30 mg/kg, po after 8 hrs Mus musculus 83.0 %
Inhibition of C3d+iC3b formation in ocular tissues of C57BL/6 mouse model of LPS-induced AP complement activation at 30 mg/kg, po after 8 hrs Mus musculus 83.0 %
Inhibition of C3d+iC3b formation in plasma of C57BL/6 mouse model of LPS-induced AP complement activation at 30 mg/kg, po after 4 hrs relative to control Mus musculus 100.0 %
Inhibition of C3d+iC3b formation in plasma of C57BL/6 mouse model of LPS-induced AP complement activation at 20 mg/kg, po after 4 hrs relative to control Mus musculus 92.0 %
Inhibition of C3d+iC3b formation in plasma of C57BL/6 mouse model of LPS-induced AP complement activation at 10 mg/kg, po after 4 hrs relative to control Mus musculus 72.0 %
Inhibition of C3d+iC3b formation in ocular tissue of C57BL/6 mouse model of LPS-induced AP complement activation at 30 mg/kg, po after 4 hrs relative to control Mus musculus 100.0 %
Inhibition of C3d+iC3b formation in ocular tissue of C57BL/6 mouse model of LPS-induced AP complement activation at 20 mg/kg, po after 4 hrs relative to control Mus musculus 79.0 %
Inhibition of C3d+iC3b formation in ocular tissue of C57BL/6 mouse model of LPS-induced AP complement activation at 10 mg/kg, po after 4 hrs relative to control Mus musculus 60.0 %
Inhibition of human serine protease factor B in human PNH patient derived sample assessed as prevention of erythrocyte lysis Homo sapiens 400.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL4594448
FDA SRS 8E05T07Z6W
Guide to Pharmacology 10710
PDB JGQ
PubChem 90467622
SureChEMBL SCHEMBL16400416
ZINC ZINC000223246892
CONTENTS