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hydroflumethiazide

AlkaPlorer ID: AK081330

Synonym: None

IUPAC Name: 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

Structure

SMILES: NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NCNS2(=O)=O

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InChI: InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)

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InChIKey: DMDGGSIALPNSEE-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 331.297

TPSA？: 118.36

MolLogP？: 0.0141000000000005

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 30.28 % 10.6019/CHEMBL4513141
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 79432.8 nM None
Candida albicans Candida albicans Inhibition -0.33 % 10.6019/CHEMBL4513141
Cryptococcus neoformans Cryptococcus neoformans Inhibition -2.31 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition 7.25 % 10.6019/CHEMBL4513141
Homo sapiens Adenosine A1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bile salt export pump IC50 1000000.0 nM 10.1124/dmd.112.047068
Homo sapiens Bradykinin B2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2C9 Potency 12589.3 nM None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geminin Potency 14581.0 nM None
Homo sapiens Ghrelin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -25.72 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -1.87 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 39810.7 nM None
Homo sapiens Homo sapiens CL 0.7 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 9.7 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 9.0 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 2.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fa 0.62 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 0.62 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 1.03 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.97 None 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 2.2 L.kg-1 10.1021/jm901371v
Homo sapiens Kappa opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Lysine-specific demethylase 4D-like Potency 12589.3 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 25118.9 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 28183.8 nM None
Homo sapiens Melanocortin receptor 3 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 1000.0 nM None
Homo sapiens Progesterone receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein-tyrosine phosphatase LC-PTP IC50 100000.0 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 82.22 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 85.97 % 10.1124/mol.112.084152
Homo sapiens Survival motor neuron protein Potency 4466.8 nM None
Homo sapiens Thromboxane A2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 13.59 % 10.6019/CHEMBL4513141
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 10.41 % 10.6019/CHEMBL4513141
Rattus norvegicus Androgen Receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 32.7 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.1879 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -1.05 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.03 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index -0.09243 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Inhibition 14.86 % 10.6019/CHEMBL4513141
None ADMET CL 9.7 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET MRT 3.8 hr 10.1124/dmd.108.020479
None ADMET T1/2 5.2 hr 10.1124/dmd.108.020479
None ADMET Vdss 2.2 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None No relevant target Solubility 360.0 ug.mL-1 10.1016/j.bmc.2010.08.003
None Phospholipidosis Phospholipidosis nan None 10.1080/15376510701857262
None Unchecked Ac50 1.259 uM None
None Unchecked Ac50 3.981 uM None
None Unchecked Ac50 5.012 uM None
None Unchecked Ac50 7.943 uM None
None Unchecked Ac50 10.0 uM None
None Unchecked Ac50 14.13 uM None
None Unchecked AC50 1258.9 nM None
None Unchecked AC50 3990.0 nM None
None Unchecked AC50 5011.9 nM None
None Unchecked AC50 7943.3 nM None
None Unchecked AC50 10000.0 nM None
None Unchecked AC50 14125.4 nM None
None Unchecked Activity nan None 10.1021/jm901905j

Metabolism Information