UCSF

ZINC04693575

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2005 24 Yes

Popular Name: Omeprazole Omeprazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 119141-88-7 , 119141-88-7; 119141-89-8; 131959-78-9; 161973-10-0; 73590-58-6 , 131959-78-9 , 161796-77-6 , 161796-78-7 , 161796-84-5 , 161973-10-0 , 217087-09-7 , 217087-10-0 , 73590-58-6 , 934714-36-0 , 95510-70-6 , [161796-78-7] , [217087-09-7] , [217087-10-0] , [73590-58-6] , [95382-33-5] , [95510-70-6]

Other Names:

( -)-Omeprazole; 1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-; 2-(((3,5-Dimethyl-4-methoxy-2-pyridyl)methyl)sulfinyl)-5-methoxy-1H-benzimidazole; 2-({[3,5-dimethyl-4-(methyloxy)pyridin-2-yl]methyl}sulfinyl)-5-(meth

( -)-Omeprazole;(-)-Omeprazole;(S)-(-)-Omeprazole;(S)-Omeprazole;2,3,5-Trimethylpyridine/Omeprazole;Antra;Antra MUPS;Audazol;Aulcer;Belmazol;Ceprandal;Danlox;Demeprazol;Desec;Dizprazol;Dudencer;Elgam;Emeproton;Epirazole;Erbolin;Esomeprazole;Esomperazole;E

(-)-Omeprazole magnesium

(-)-omeprazole; (S)-(-)-omeprazole; (S)-omeprazole

(R)-OmeprazoleSodiumSalt

(S)-6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole

(S)-Omeprazole magnesium

(S)-Omeprazole magnesium dihydrate

prazole

161973-10-0

1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-, sodium salt; 5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole, sodium salt; Andra; H 168/68 sodium; LS-33032; Losec Sodium; Omeprazole sodi

1H-Benzimidazole, 5-methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-, magnesium salt, trihydrate

1H-Benzimidazole, 5-methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-, magnesium salt, trihydrate; 5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole, magnesium salt (2:1), trihydrate; Esomeprazole Magnes

202742-32-3

217087-09-7

217087-09-7; D01984; Esomeprazole magnesium (USAN); Esomeprazole magnesium hydrate (JAN); Nexium (TN)

302841-07-2

320416-93-1

371759-50-1

372519-57-8

376628-34-1

5-methoxy-1H-1,3-benzimidazol-2-yl (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl sulfoxide

5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole, magnesium salt (2:1); 5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole, magnesium salt (2:1); H 168/68 magnesium; LS-186512; Omeprazole magne

5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl)benzimidazole, magnesium salt (2:1), trihydrate

5-Methoxy-2-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethanesulfinyl)-1H-benzoimidazole

5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazole

5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole

6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole

6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole

680

73590-58-6; C07324; Omeprazole

73590-58-6; Omeprazole; Prestwick_808

934714-36-0; D10120; Esomeprazole strontium (USAN); Esomeprazole strontium tetrahydrate

95382-33-5

AC-402

AC1L2XM7

AC1L2XMA

AC1NSJYQ

AGI-010

Alenia; Escz; Esofag; Inexium paranova

Antra

Audazol

Aulcer

BAN

Belmazol

BRD-A55962179-001-04-9

Ceprandal

CID130564

CID130565

CID9568613

CPD000058847; OMEPRAZOLE; SAM001246900

CPD000469280; ESOMEPRAZOLE Mg

CPD000469280; ESOMEPRAZOLE Mg; Esomeprazole; SAM001246538

CPD000469280; ESOMEPRAZOLE Mg; SAM001246538

D-961H

D01984

D05259

D05261; Omepral (TN); Omeprazole sodium hydrate; Omeprazole sodium injection (JAN)

Danlox

DCL000524

Demeprazol

Desec

Dizprazol

DM-3458

Dudencer

Elgam

Emeproton

Emilok

Epirazole

Erbolin

esomeprazol; esomeprazole; esomeprazolum

Esomeprazole

Esomeprazole (BAN

Esomeprazole magnesium

Esomeprazole magnesium (USAN)

Esomeprazole magnesium dihydrate

Esomeprazole magnesium hydrate

Esomeprazole magnesium hydrate (JAN)

Esomeprazole magnesium trihydrate

Esomeprazole potassium

Esomeprazole Sodium

Esomeprazole(Mg)

EsomeprazoleMagnesium

Esomeprazolepotassium

Exter

FDA

FDA)

FM0F67

Gasec

Gastrimut

Gastroloc

Gibancer

H 168/68; H-168/68; H 168/68 Magnesium; H 168/68 Sodium

H 199/18

H-168/68

H-199/18

H199/18

H199/18 Sodium; Fm0F67; H199/18 Magnesium Trihydrate

I06-1976

Indurgan

Inhibitron

Inhipump

INN

INN); Esomeprazole Magnesium (FDA

INN); Esomeprazole Sodium (FDA

JAN

KS-1054

Lensor

Logastric

Lomac

Losec

Losec, Omesec, Prilosec, Zegerid

LS-181810

LS-190136

magnesium 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide

magnesium 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide trihydrate

Magnesium, bis(5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazolato)-, (T-4-(S),(S))-

Magnesium, bis(5-methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl-kappaO)-1H-benzimidazolato-kappaN1)-, (T-4)-

Magnesium, bis(5-methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl-kappaO)-1H-benzimidazolato-kappaN1)-, trihydrate, (T-4)-

Magnesium, bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-?O]-1H-benzimidazolato-?N3]-, (T-4)-

Mepral

MFCD00002233

MFCD00083192

MFCD01939422

MFCD06797997

MFCD06798050

MFCD07698573

MFCD07802816

MFCD09907604

MFCD11045290

MFCD23140879

Miol

Miracid

MLS001165732

MolPort-002-885-822

MolPort-005-940-841

Mopral

Morecon

N Bis (1H-Benzimidazole,5-methoxy-2-[(S)-[4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl]-)

Nexium

Nexium (TN)

Nexium, Esomeprazole magnesium

Nilsec

Nopramin

Nuclosina

Ocid

Olexin

Omapren

Omebeta 20

Omed

Omegast

OMEP

Omepradex

Omepral

Omeprazen

Omeprazol [INN-Spanish]

Omeprazole (BAN

Omeprazole (FDA

Omeprazole (Prilosec)

Omeprazole magnesium

OMEPRAZOLE SODIUM

Omeprazole sodium hydrate

Omeprazolum [INN-Latin]

Omeprazon

Omeprazone

Omeprol

Omerprazole

Omesek

Omez

Omezol

Omezolan

Omid

Omisec

Omizac

OMP

Ompanyt

OMZ

Ortanol

Osiren

Ozoken

Paprazol

Parizac

Pepticum

Pepticus

Peptilcer

Perprazole

Prazentol

Prazidec

Prazolit

Prilosec

Prilosec OTC

Prilosec OTC (TN)

Procelac

Proclor

Prysma

QA-9785

Ramezol

Regulacid

Result

S1743_Selleck

SAN-15

Sanamidol

Secrepina

SMR000550477

Sodium (S)-6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide

sodium 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3aH-benzimidazole

sodium 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfinyl]-3aH-benzimidazole

ST51053319

Tedec Ulceral

Ulceral

Ulcesep

Ulcometion

Ulcozol

Ulcsep

Ulsen

Ultop

Ulzol

UNII-R6DXU4WAY9

USAN

USAN)

USAN); Esomeprazole Magnesium (FDA

USAN); Esomeprazole Potassium (USAN); Esomeprazole Strontium (FDA

USAN); Esomeprazole Strontium (USAN); Esomeprazole Potassium (USAN); Esomeprazole Sodium (USAN

USAN); Omeprazole Sodium (USAN)

USP); Omeprazole Magnesium (FDA

Victrix

Zefxon

Zegerid

Zepral

Zimor

Zoltum

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) 2.41 3.99 -43.94 2 6 1 78 346.432 5 ↓
Hi High (pH 8-9.5) 2.41 3.56 -24.45 1 6 0 77 345.424 5 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 4.609 Bitter DB
ALOGPS_SOLUBILITY 3.59e-01 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
biological_use Antiulcer agent IBScreen Bioactives
Indications antiulcerative KeyOrganics Bioactives
Indications antiulcerative, gastroesophageal reflux disease (GERD) KeyOrganics Bioactives
Therapy gastric acid depressant SMDC Iconix
therap gastric acid secretion inhibitor MicroSource US Drugs
mechanism Inhibits gastric acid secretion IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01485e NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : O104 NIH Clinical Collection via PubChem
mechanism Proton pump inhibitor IBScreen Bioactives IBScreen Bioactives
Target Proton Pump, ATPase Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01485e NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: O104 NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.37 Binding ≤ 10μM
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 Functional ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 501.187234 0.37 Binding ≤ 1μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 501.187234 0.37 Binding ≤ 1μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 2000 0.33 Binding ≤ 10μM
ATP4A_PIG P19156 Potassium-transporting ATPase Alpha Chain 1, Pig 3800 0.32 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 2000 0.33 Binding ≤ 10μM
ATP4B_PIG P18434 Potassium-transporting ATPase Beta Chain, Pig 3800 0.32 Binding ≤ 10μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 250 0.39 Functional ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 250 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ion transport by P-type ATPases

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

No pre-computed analogs available. Try a structural similarity search.