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name Structure Reference Source Properties Activities Metabolism

1,3,7-Trimethyl-8-phenoxy-3,7-dihydro-purine-2,6-dione

AlkaPlorer ID: AK471212

Synonym: None

IUPAC Name: 1,3,7-trimethyl-8-phenoxypurine-2,6-dione

Structure

SMILES: CN1C(=O)C2=C(N=C(OC3=CC=CC=C3)N2C)N(C)C1=O

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InChI: InChI=1S/C14H14N4O3/c1-16-10-11(17(2)14(20)18(3)12(10)19)15-13(16)21-9-7-5-4-6-8-9/h4-8H,1-3H3

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InChIKey: NSTBRYLMPPVUSD-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 286.29100000000005

TPSA？: 71.05000000000001

MolLogP？: 0.7629999999999996

Number of H-Donors: 0

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 11.19 % 10.6019/CHEMBL4296182
Candida albicans Candida albicans Inhibition 7.25 % 10.6019/CHEMBL4296182
Cryptococcus neoformans Cryptococcus neoformans Inhibition -3.63 % 10.6019/CHEMBL4296182
Escherichia coli Escherichia coli Inhibition -2.76 % 10.6019/CHEMBL4296182
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 16360.1 nM None
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 1000.0 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 100.0 nM None
Homo sapiens Huntingtin Potency 12589.3 nM None
Homo sapiens Monoamine oxidase A IC50 75190.0 nM 10.1016/j.ejmech.2011.05.014
Homo sapiens Monoamine oxidase A Ki 26320.0 nM 10.1016/j.ejmech.2011.05.014
Homo sapiens Monoamine oxidase B IC50 10705.0 nM 10.1016/j.ejmech.2011.05.014
Homo sapiens Monoamine oxidase B Ki 7840.0 nM 10.1016/j.ejmech.2011.05.014
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 112.2 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 19.27 % 10.6019/CHEMBL4296182
Macaca fascicularis T-complex protein 1 subunit beta Potency 19952.6 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 3.64 % 10.6019/CHEMBL4296182
Staphylococcus aureus Staphylococcus aureus Inhibition 7.55 % 10.6019/CHEMBL4296182
None Unchecked Potency 163.6 nM None
None Unchecked Potency 1158.2 nM None
None Unchecked Ratio Ki 0.3 None 10.1016/j.ejmech.2011.05.014

Metabolism Information