Pantoprazole - Moligand™, 10mM in DMSO , CAS No.102625-70-7

CAS: 102625-70-7 Cat. No.: P420388 Formule: C₁₆H₁₅F₂N₃O₄S Poids moléculaire: 383.37 Numéro CE: 600-331-6 PubChem CID: 4679

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

BY1023 | SKF96022 | 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole | D8TST4O562 | Pantoprazole (Protonix) | Protonix | PANTOPRAZOLE [MART.] | PANTOPRAZOLE [WHO-DD] | 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)metha

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

BY1023 | SKF96022 | 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]-1H-benzimidazole | D8TST4O562 | Pantoprazole (Protonix) | Protonix | PANTOPRAZOLE [MART.] | PANTOPRAZOLE [WHO-DD] | 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)metha

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

Pantoprazole (BY10232) is an orally active and potent proton pump inhibitor (PPI)[1]. Pantoprazole, a substituted benzimidazole, is a potent H+/K+-ATPase inhibitor with an IC50 of 6.8 μM. Pantoprazole improves pH stability and has anti-secretory, anti-ulc

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Noms et identifiants

Pubchem Sid

528766730

Sourires canoniques

COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC

IUPAC Name

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

InChIKey

IQPSEEYGBUAQFF-UHFFFAOYSA-N

INCHI

1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

Isomères SMILES

COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC

PubChem CID

4679

Poids moléculaire

383.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles
      • Subclass Sulfinylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Sulfinylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinylbenzimidazoles
• Alternative Parents: Alkyl aryl ethers Pyridines and derivatives Benzenoids Imidazoles Heteroaromatic compounds Sulfoxides Sulfinyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfinylbenzimidazole - Alkyl aryl ether - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Sulfoxide - Azacycle - Sulfinyl compound - Ether - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
• External Descriptors: organofluorine compound - aromatic ether - sulfoxide - pyridines - benzimidazoles

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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GCGR Tclin Glucagon receptor (2563 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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Cibles associées (non humaines)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cruzipain (33337 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Ntsr1 Neurotensin receptor 1 (48 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Bdkrb1 Bradykinin B1 receptor (77 Activities)

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Abcb1b P-glycoprotein 1 (174 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Tdo2 Tryptophan 2,3-dioxygenase (8 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

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Entamoeba histolytica (2676 Activities)

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Plasmodium falciparum (966862 Activities)

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Trichomonas vaginalis (2376 Activities)

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Giardia intestinalis (1290 Activities)

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Rattus norvegicus (775804 Activities)

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MDCK (10148 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Plasma (328 Activities)

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Ido1 Indoleamine 2,3-dioxygenase 1 (313 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Slc22a3 Solute carrier family 22 member 3 (35 Activities)

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LIP Lipase (13 Activities)

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Ido2 Indoleamine 2,3-dioxygenase 2 (105 Activities)

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est1 Esterase (2 Activities)

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Glra2 Glycine receptor (1745 Activities)

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SARS-CoV-2 (38078 Activities)

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ywrO Nitroreductase (4 Activities)

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fldA Flavodoxin (104 Activities)

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General stress protein (25 Activities)

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Lipolytic enzyme, G-D-S-L family (38 Activities)

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SGNH hydrolase-type esterase domain-containing protein (33 Activities)

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Steroid 5-alpha reductase C-terminal domain-containing protein (27 Activities)

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Nitroreductase domain-containing protein (30 Activities)

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Nitroreductase-like protein (28 Activities)

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Lipoprotein (21 Activities)

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Sialic acid-specific 9-O-acetylesterase (25 Activities)

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Diguanylate cyclase (30 Activities)

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Acyltransferase 3 domain-containing protein (20 Activities)

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Endoglucanase E (EGE) (23 Activities)

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NADH dehydrogenase/NAD(P)H nitroreductase (28 Activities)

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Xylanase (26 Activities)

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Sialic acid-specific acetylesterase (26 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 129 °C
• Poids moléculaire: 383.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 383.075 Da
• Monoisotopic Mass: 383.075 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 490.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1