ELENBECESTAT

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Synonyms
Status
Molecule Category Free-form
UNII RXJ96XL94H

Structure

InChI Key AACUJFVOHGRMTR-DPXNYUHVSA-N
Smiles C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12
InChI
InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18F3N5O2S
Molecular Weight 437.45
AlogP 3.1
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 102.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Beta-secretase 1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
8.1-22 - - - -
Homo sapiens
- 7 - - 56-90

Target Conservation

Protein: Beta-secretase 1
Description: Beta-secretase 1
Organism : Homo sapiens
P56817 ENSG00000186318

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4204869
DrugBank DB15391
FDA SRS RXJ96XL94H
Guide to Pharmacology 9818
PubChem 57827330
SureChEMBL SCHEMBL2620149
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