UCSF

ZINC04676424

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 28th, 2005 26 Yes

Popular Name: Pantoprazole Pantoprazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 102625-70-7 , 138786-67-1 , 164579-32-2 , [138786-67-1]

Other Names:

prazole

102625-70-7

102625-70-7; C11806; Pantoprazole

102625-70-7; D05353; Pantoprazole (USAN/INN)

164579-32-2; D02593; Pantoprazole Sodium Hydrate (JAN); Pantoprazole sodium (USAN); Protonix (TN)

1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-

1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-, sodiums salt; 1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-,sodium salt; 5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)me

1H-Benzimidazole, 5-(difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl)sulfinyl)-; 5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridyl)methyl)sulfinyl)benzimidazole; BY 1023; BY-1023; C16H15F2N3O4S; HSDB 7292; LS-32883; Pantoprazol [INN-Spanish]; Pantop

1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-

1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-

5- -2-(( -1H-benzimidazolesodium

5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridinyl)methyl) sulfinyl)-1H-benzimidazole sodium

5-(Difluoromethoxy)-2-(((3,4-dimethoxy-2-pyridyl)methyl)sulfinyl)benzimidazole

5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazole

5-(DIFLUOROMETHOXY)-2-[[(3,4-DIMETHOXY-2-PYRIDINYL

5-(DIFLUOROMETHOXY)-2-[[(3,4-DIMETHOXY-2-PYRIDINYL)METHYL]SULFINYL]-1H-BENZIMIDAZOLE

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

6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole

AC-679

AC1L1IPJ

Anagastra

Apton

Astropan

B-8510-29

B-8610-23/SK&F-96022-Z

BIDD:GT0003

BRD-A22380646-001-01-5

BSPBio_002320

BY 1023

BY-1023

By-1023/SK&F-96022

BY-1023; SK&F-96022; SK-96022

C11806

C16H15F2N3O4S

CHEBI:519598

CHEBI:7915

CHEMBL1502

CID4679

CPD000469592; PANTOPRAZOLE SODIUM SALT

CPD000469592; PANTOPRAZOLE SODIUM SALT; SAM001246591

CPD000469592; Pantoprazole Sodium; SAM001246591

D05353

DAP000724

DB00213

DZ-2352a

HMS1922H20

HMS2090H03

HMS2093F14

HSDB 7292

I06-0068

Inipomp

INN

LS-190300

LS-32883

MFCD01658543

MolPort-003-666-752

MolPort-005-933-577

NCGC00095188-01

NCGC00095188-02

NCGC00095188-03

Pantecta

Pantoloc

Pantoloc;Pantoprazole Sodium Hydrate;Pantoprazole sodium;Pantozol;Protonix;Protonix I.V.

Pantoloc;Pantoprazole sodium;Pantoprazole Sodium Hydrate;Pantozol;Protonix;Protonix I.V.

Pantopan

Pantoprazol

Pantoprazol [INN-Spanish]

Pantoprazole (BAN

Pantoprazole (USAN/INN)

Pantoprazole Na

Pantoprazole Sodium

Pantoprazole Sodium (FDA

Pantoprazole Sodium Salt

Pantoprazole [USAN:BAN:INN]

Pantoprazolum

Pantoprazolum [INN-Latin]

Pantoprozole

Pantor

Pantorc

Pantozol

Pantozol Control

Peptazol

Protium

Protonix

Protonix I.V.

Protonix IV

Rifun

SBB070993

SK&F 96022

SK&F-96022

SK-96022

SKF-96022

sodium 6-(difluoromethoxy)-2-((3,4-dimethoxypyridin-2-yl)methylsulfinyl)benzo[d]imidazol-1-ide

Somac

SPECTRUM1505818

TL8000127

Ulcotenal

UNII-D8TST4O562

USAN)

USAN); Pantoprazole (BAN

USAN); Pantoprazole Sodium (FDA

Zurcal

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) 1.95 2.48 -16.82 1 7 0 86 383.376 7 ↓
Hi High (pH 8-9.5) 1.95 2.01 -55.16 0 7 -1 85 382.368 7 ↓
Hi High (pH 8-9.5) 1.95 2.01 -55.75 0 7 -1 85 382.368 7 ↓
Mid Mid (pH 6-8) 1.95 2.89 -50.1 2 7 1 88 384.384 7 ↓
Mid Mid (pH 6-8) 1.95 2.89 -50.02 2 7 1 88 384.384 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.95e-01 g/l DrugBank-approved
Purity 99% APIChem
biological_use Antiulcer agent IBScreen Bioactives ZereneX Building Blocks
Indications antiulcerative KeyOrganics Bioactives
Indications antiulcerative, gastroesophageal reflux disease (GERD) KeyOrganics Bioactives
PUBCHEM_PATENT_ID EP0519365A1; EP0589981A1; EP0589981B1; EP0642797A1; EP0642797B1; EP0683780A1; EP0683780B1; EP0723544A1; EP0752851A1; EP0772614A1; EP0773944A1; EP0773945A1; EP0773946A1; EP0814839A1; EP0841903A1; EP0864579A3; EP0918513B1; EP0932393A1; EP0934058A2; EP099544 IBM Patent Data
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01075p; 1 Sodium NIH Clinical Collection via PubChem
mechanism Proton pump (H(+)/K(+) ATPase) inhibitor ZereneX Building Blocks
Therapy proton pump inhibitor, gastric acid release inhibitor, antiulcer SMDC Iconix
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01075p; SALT: 1 Sodium NIH Clinical Collection via PubChem
biological_use Used in treatment of gastric acid-related conditions IBScreen Bioactives

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 1000 0.32 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 1000 0.32 Binding ≤ 1μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 1000 0.32 Binding ≤ 1μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 1000 0.32 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 1000 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ion transport by P-type ATPases

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