ZALEPLON

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC N05CF03
UNII S62U433RMH
EPA CompTox DTXSID5023748

Structure

InChI Key HUNXMJYCHXQEGX-UHFFFAOYSA-N
Smiles CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
InChI
InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15N5O
Molecular Weight 305.34
AlogP 2.64
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 74.29
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Bioactivity

Mechanism of Action Action Reference
GABA A receptor alpha-1/beta-1/gamma-2 positive allosteric modulator POSITIVE ALLOSTERIC MODULATOR FDA PubMed Wikipedia
Protein: GABA A receptor alpha-1/beta-1/gamma-2
Description: Gamma-aminobutyric acid receptor subunit alpha-1
Organism : Homo sapiens
P14867 ENSG00000022355
Protein: GABA A receptor alpha-1/beta-1/gamma-2
Description: Gamma-aminobutyric acid receptor subunit beta-1
Organism : Homo sapiens
P18505 ENSG00000163288
Protein: GABA A receptor alpha-1/beta-1/gamma-2
Description: Gamma-aminobutyric acid receptor subunit gamma-2
Organism : Homo sapiens
P18507 ENSG00000113327
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - 83000 -
Ion channel Ligand-gated ion channel GABA-A receptor
1630 - - - -
Assay Description Organism Bioactivity Reference
DRUGMATRIX: GABAA, Flunitrazepam, Central radioligand binding (ligand: [3H] Flunitrazepam) Rattus norvegicus 412.0 nM DRUGMATRIX: GABAA, Flunitrazepam, Central radioligand binding (ligand: [3H] Flunitrazepam) Rattus norvegicus 336.0 nM
Modulation of human GABA-A alpha1beta2gamma2 expressed in xenopus oocytes assessed as potentiation of GABA-evoked chloride currents Homo sapiens 290.0 nM
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) Staphylococcus aureus subsp. aureus 2.73 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli 4.96 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae 6.53 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 10.08 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii 3.56 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans -0.36 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) Cryptococcus neoformans -1.32 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -6.43 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 26.17 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.01 %

Related Entries

Cross References

Resources Reference
ChEBI 10102
ChEMBL CHEMBL1521
DrugBank DB00962
DrugCentral 2857
FDA SRS S62U433RMH
Human Metabolome Database HMDB0015097
Guide to Pharmacology 4345
KEGG C07484
PharmGKB PA451952
PubChem 5719
SureChEMBL SCHEMBL29118
ZINC ZINC000000006300
CONTENTS