BUTALBITAL


Synonyms	Alisobumal Allylbarbituric acid Butalbital Butalbital ciii Itobarbital Sandoptal Tetrallobarbital
Status
Molecule Category	UNKNOWN
UNII	KHS0AZ4JVK
EPA CompTox	DTXSID6022711


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Smiles	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H16N2O3
Molecular Weight	224.26
AlogP	0.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	75.27
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	16.0

Bioactivity

Mechanism of Action	Action	Reference
GABA-A receptor; anion channel positive allosteric modulator	POSITIVE ALLOSTERIC MODULATOR	PubMed PubMed


Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit pi Organism : Homo sapiens O00591 ENSG00000094755









Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit delta Organism : Homo sapiens O14764 ENSG00000187730











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-1 Organism : Homo sapiens P14867 ENSG00000022355











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit beta-1 Organism : Homo sapiens P18505 ENSG00000163288








Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit gamma-2 Organism : Homo sapiens P18507 ENSG00000113327











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit beta-3 Organism : Homo sapiens P28472 ENSG00000166206











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-5 Organism : Homo sapiens P31644 ENSG00000186297











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-3 Organism : Homo sapiens P34903 ENSG00000011677











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-2 Organism : Homo sapiens P47869 ENSG00000151834











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit beta-2 Organism : Homo sapiens P47870 ENSG00000145864











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-4 Organism : Homo sapiens P48169 ENSG00000109158










Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit epsilon Organism : Homo sapiens P78334 ENSG00000102287









Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit alpha-6 Organism : Homo sapiens Q16445 ENSG00000145863










Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit gamma-1 Organism : Homo sapiens Q8N1C3 ENSG00000163285










Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit gamma-3 Organism : Homo sapiens Q99928 ENSG00000182256











Protein: GABA-A receptor; anion channel Description: Gamma-aminobutyric acid receptor subunit theta Organism : Homo sapiens Q9UN88 ENSG00000268089

Assay Description	Organism	Bioactivity
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	3.32 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	4.4 %
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	-0.07 %	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	-0.07 %

Related Entries

Cross References

Resources	Reference
ChEBI	102524
ChEMBL	CHEMBL454
DrugBank	DB00241
DrugCentral	441
FDA SRS	KHS0AZ4JVK
Human Metabolome Database	HMDB0014386
Guide to Pharmacology	7138
PharmGKB	PA448695
PubChem	2481
SureChEMBL	SCHEMBL79820
ZINC	ZINC000003830347

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