UCSF

ZINC00057255

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 22 Yes

Popular Name: Chlorthalidone Chlorthalidone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 77-36-1 , [77-36-1]

Other Names:

(+-)-Chlorthalidone

(+-)-Chlorthalidone; (+-)-Hygroton; 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; 3-(4'-Chloro-3'-sulfamoylphenyl)-3-hy

(+-)-Hygroton

1-Keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline

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-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonami

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

2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-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

77-36-1; Chlortalidone (JAN/INN); Chlorthalidone (USP); D00272; Hygroton (TN); Thalitone (TN)

77-36-1; Chlorthalidone; Prestwick_759

A3836/0162845

AB00051946

AC-11367

AC1L1ECB

AC1Q558X

Atenolol mixture with chlorthalidone; Benzeneacetamide, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, mixt. with 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide; Blokium-Diu; C14H11ClN2O4S.C14H22N2O3; Igroseles; LS-177063; No

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

BPBio1_000487

BRD-A26384407-001-05-3

BRN 0312295

BSPBio_000441

BSPBio_002017

C14H11ClN2O4S

C14H11ClN2O4S.C9H9Cl2N3.Cl; CHLORTHALIDONE; CLONIDINE HYDROCHLORIDE; CLONIDINE HCL AND CHLORTHALIDONE; CLORPRES; COMBIPRES; LS-178514

C2775_FLUKA

C2775_SIGMA

CHEBI:3654

CHEMBL1055

Chlorothalidone

Chlorothalidone; Chlorphthalidolone; Chlorphthalidone; Chlortalidone; Chlorthalidon

Chlorothalidone;Chlorphthalidolone;Chlorphthalidone;Chlortalidone;Chlorthalidon

Chlorphthalidolone

Chlorphthalidone

Chlortalidone

Chlortalidone (BAN

Chlortalidone (JAN/INN)

Chlortalidonum

Chlortalidonum [INN-Latin]

Chlorthalidon

Chlorthalidone (USP)

Chlorthalidone [USAN:INN:BAN]

CHLORTHALIDONE; LOPRESSIDONE; LS-187904; METOPROLOL TARTRATE

CID2732

Clodronic Acid

Clortalidona

Clortalidona [INN-Spanish]

Clortalidone

Clortalidone [DCIT]

CPD000058635

CPD000058635; Chlorthalidone; SAM002589983

D00272

D002752

DAP000521

DB00310

DivK1c_000731

EINECS 201-022-5

Famolin

G 33182

G-33182

Higroton

HMS1569G03

HMS1920M09

HMS2091E12

HMS502E13

HSDB 3035

Hydro-Long

Hygroton

Hygroton (TN)

I06-0208

IDI1_000731

Igroton

INN

Isoren

JAN); Chlorthalidone (FDA

KBio1_000731

KBio2_000626

KBio2_003194

KBio2_005762

KBio3_001237

KBioGR_001574

KBioSS_000626

LS-31408

MFCD00036257

MLS000069531

MolPort-002-736-049

Natriuran

NCGC00094616-01

NCGC00094616-02

NCGC00094616-03

NCGC00094616-04

NINDS_000731

NSC 69200

NSC69200

Oksodolin (oxodolin)

Oradil

Oxodolin

Oxodoline

Phthalamodine

Phthalamudine

Prestwick0_000351

Prestwick1_000351

Prestwick2_000351

Prestwick3_000351

Prestwick_759

Racemic chlorthalidone

Renon

Saluretin

SAM002589983

SMR000058635

SPBio_000058

SPBio_002362

SPECTRUM1500187

Spectrum2_000099

Spectrum3_000349

Spectrum4_000957

Spectrum5_000743

Spectrum_000146

ST088141

STK686335

Tenoretic

Thalitone

Thalitone (TN)

UNII-Q0MQD1073Q

Urolin

USAN

USP)

Zambesil

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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 -2.05 -19.26 4 6 0 109 338.772 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.28e-02 g/l DrugBank-experimental
Purity 97% APIChem
Therapy diuretic, antihypertensive SMDC Pharmakon
PUBCHEM_PATENT_ID EP0011246A1; EP0011282A1; EP0040422A1; EP0061186A1; EP0061187A1; EP0080296A1; EP0096517A2; EP0103496A1; EP0106443A2; EP0106443B1; EP0145236A2; EP0146282A2; EP0150937A2; EP0166353A2; EP0166353B1; EP0168921A2; EP0173899A2; EP0173899B1; EP0173928A1; EP017695 IBM Patent Data
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

Activity (Go SEA)

Clustered Target Annotations
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
ChEMBL Target Annotations
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

Reactome Annotations from Targets (via Uniprot)

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

Analogs ( Draw Identity 99% 90% 80% 70% )