ALISKIREN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC C09XA02
UNII 502FWN4Q32
EPA CompTox DTXSID40891494

Structure

InChI Key UXOWGYHJODZGMF-QORCZRPOSA-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
InChI
InChI=1S/C30H53N3O6/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/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H53N3O6
Molecular Weight 551.77
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

Metabolites Network

visNetwork

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 0.4-88 - - -
Enzyme Protease Cysteine protease Cysteine protease PAC clan Cysteine protease C3A subfamily
- - - 76.5 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.4-3 - - -
Human immunodeficiency virus 1
- - - 76.5 -
Macaca mulatta
- 1.2 - - -
Mus musculus
- 4.5 - - -
Oryctolagus cuniculus
- 11 - - -
Rattus norvegicus
- 80-88 - - -

Cross References

Resources Reference
CAS NUMBER 173334-57-1
ChEBI 601027
ChEMBL CHEMBL1639
DrugBank DB09026
DrugCentral 119
FDA SRS 502FWN4Q32
Human Metabolome Database HMDB0015387
Guide to Pharmacology 4812
PDB C41
PharmGKB PA143487910
PubChem 5493444
SureChEMBL SCHEMBL455490
ZINC ZINC000004393164
CONTENTS