| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 22 | Yes |
Popular Name: Chlorthalidone Chlorthalidone
1-Keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline
1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline
2-Chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide
2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide
2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide
2-Chloro-5-(1-hydroxy-3-oxoisoindolin-1-yl)benzenesulfonamide
2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide
3-(4'-Chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine
3-Hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine
5-22-07-00602 (Beilstein Handbook Reference)
77-36-1; Chlortalidone (JAN/INN); Chlorthalidone (USP); D00272; Hygroton (TN); Thalitone (TN)
77-36-1; Chlorthalidone; Prestwick_759
Benzenesulfonamide, 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)-
Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-
BETAXOLOL HYDROCHLORIDE; CHLORTHALIDONE; C18H29NO3.C14H11ClN2O4S.HCl; KERLEDEX; LS-178569
Chlorothalidone; Chlorphthalidolone; Chlorphthalidone; Chlortalidone; Chlorthalidon
Chlorothalidone;Chlorphthalidolone;Chlorphthalidone;Chlortalidone;Chlorthalidon
CHLORTHALIDONE; LOPRESSIDONE; LS-187904; METOPROLOL TARTRATE
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.22 | -2.11 | -15.19 | 4 | 6 | 0 | 109 | 338.772 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 5.28e-02 g/l | DrugBank-approved |
| Purity | 97% | APIChem |
| Therapy | diuretic, antihypertensive | SMDC Pharmakon |
| Patent Database Links | EP0795327; EP1541175; EP1553091; EP1555019; EP1714963; EP1717226; EP1842542; EP1844774; EP1862181; EP1884513; US2002115655; US2004147575; US2005009870; US2005014786; US2005043325; US2005059655; US2005080087; US2005187267; US2006189603; US2006281801; US200 | ChEBI |
| Indications | hypertension | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-7525; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-7525; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 348 | 0.41 | Binding ≤ 10μM |
| CAH12-1-E | Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic | Eukaryotes | 5 | 0.53 | Binding ≤ 10μM |
| CAH13-1-E | Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic | Eukaryotes | 15 | 0.50 | Binding ≤ 10μM |
| CAH14-1-E | Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic | Eukaryotes | 4130 | 0.34 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 138 | 0.44 | Binding ≤ 10μM |
| CAH4-1-E | Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic | Eukaryotes | 196 | 0.43 | Binding ≤ 10μM |
| CAH5A-1-E | Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic | Eukaryotes | 917 | 0.38 | Binding ≤ 10μM |
| CAH5B-1-E | Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic | Eukaryotes | 9 | 0.51 | Binding ≤ 10μM |
| CAH6-1-E | Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic | Eukaryotes | 1347 | 0.37 | Binding ≤ 10μM |
| CAH7-1-E | Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic | Eukaryotes | 3 | 0.54 | Binding ≤ 10μM |
| CAH9-1-E | Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic | Eukaryotes | 23 | 0.49 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 348 | 0.41 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 138 | 0.44 | Binding ≤ 1μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 196 | 0.43 | Binding ≤ 1μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 23 | 0.49 | Binding ≤ 1μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 917 | 0.38 | Binding ≤ 1μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 9 | 0.51 | Binding ≤ 1μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 2.8 | 0.54 | Binding ≤ 1μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4.5 | 0.53 | Binding ≤ 1μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 15 | 0.50 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 348 | 0.41 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 138 | 0.44 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 196 | 0.43 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 23 | 0.49 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 917 | 0.38 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 9 | 0.51 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 1347 | 0.37 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 2.8 | 0.54 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4.5 | 0.53 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 15 | 0.50 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 4130 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
