ALISKIREN FUMARATE

Search structure
Synonyms:
Status: Approved (2007)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: C8A0P8G029

Structure
InChI Key RSFGNDXWVZPKJA-KVBHIGNWSA-N
Smile 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/C30H53N3O6.C4H4O4/c1-19(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/h10-11,15,19-20,22-25,34H,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+/t22-,23-,24-,25-;/m0./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

Action Mechanism of Action Reference
INHIBITOR Renin inhibitor DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 2-3 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Cross References

Resources Reference
ChEBI 53777
ChEMBL CHEMBL3545059
FDA SRS C8A0P8G029
SureChEMBL SCHEMBL187762
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