ALISKIREN FUMARATE

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Synonyms
Status
Molecule Category Mixture
UNII C8A0P8G029

Structure

InChI Key KLRSDBSKUSSCGU-KRQUFFFQSA-N
Smiles COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C64H110N6O16
Molecular Weight 1219.61
AlogP 3.29
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 19.0
Polar Surface Area 146.13
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
Renin inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 1.5-8 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.5-2.9 - - -
Macaca fascicularis
- 8 - - -

Target Conservation

Protein: Renin
Description: Renin
Organism : Homo sapiens
P00797 ENSG00000143839

Cross References

Resources Reference
ChEBI 53777
ChEMBL CHEMBL3545059
FDA SRS C8A0P8G029
SureChEMBL SCHEMBL187762
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