Oxatomida - ≥98% , Histamine H1 receptor antagonist, CAS No.60607-34-3, Histamine H1 receptor antagonist

CAS: 60607-34-3 Cat. No.: O339246 Fórmula: C₂₇H₃₀N₄O Peso molecular: 426.57 Beilstein Registry Number: 4724760 Número EC: 262-320-9

CALIDAD & PUREZA ≥98%

Synonyms

Lopac0_000924 | CHEBI:31943 | McN-JR 35443 | oxatomida | Oxatomida, >=99% | 2H-Benzimidazol-2-ona, 1-(3-(4-(difenilmetil)-1-piperazinil)propil)-1,3-dihidro- | 3-[3-[4-(difenilmetil)piperazin-1-il]propil]-1H-benzimidazol-2-ona | Celtect (TN) | HMS3372K

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Descripción general

La oxatomida es una fenilpiperazina que actúa como antagonista de los receptores H1. Una característica interesante de Oxatomide es que no bloquea la acetilcolina en el sistema nervioso central y periférico. Los estudios realizados en cobayas demuestran que Oxatomide suprime la broncoconstricción inducida por PAF e inhibe la liberación de leucotrienos y otros mediadores. Otros estudios demuestran que la eficacia de Oxatomide no se ve alterada como consecuencia del pretratamiento de las células con histamina, lo que se observa en otros antagonistas de los receptores H1 como la Fexofenadina . Se cree que las propiedades lipofílicas de Oxatomide le permiten atravesar la membrana plasmática de las células.

Especificaciones

Sinónimos

Lopac0_000924 | CHEBI:31943 | McN-JR 35443 | oxatomida | Oxatomida, >=99% | 2H-Benzimidazol-2-ona, 1-(3-(4-(difenilmetil)-1-piperazinil)propil)-1,3-dihidro- | 3-[3-[4-(difenilmetil)piperazin-1-il]propil]-1H-benzimidazol-2-ona | Celtect (TN) | HMS3372K

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Tipo de acción

ANTAGONIST

Mecanismo de acción

Histamine H1 receptor antagonist

Pureza

≥98%

Propiedades del producto

pKa

pKa: 12.2 (Predicted), pKa: 7.5 (Predicted)

ALogP

4.1

Nombres e identificadores

Pubchem Sid

508811046

Sonrisas canónicas

C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5

IUPAC Name

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one

InChIKey

BAINIUMDFURPJM-UHFFFAOYSA-N

INCHI

1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)

Isómeros SMILES

C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5

WGK Alemania

3

RTECS

DE2276000

Peso molecular

426.57

Beilstein

4724760

Reaxy-Rn

4724760

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4724760&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzimidazoles N-alkylpiperazines Aralkylamines N-substituted imidazoles Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Benzimidazole - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - N-substituted imidazole - Piperazine - Azole - Imidazole - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

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

Objetivos asociados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DRD3 Tclin D(3) dopamine receptor (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CACNA1H Tclin Voltage-gated T-type calcium channel alpha-1H subunit (1913 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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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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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pde4d Phosphodiesterase 4D (4 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

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Pneumocystis carinii (749 Activities)

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Leishmania infantum (5912 Activities)

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Trypanosoma brucei (78846 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Entamoeba histolytica (2676 Activities)

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Cryptosporidium parvum (1150 Activities)

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Plasmodium falciparum (966862 Activities)

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Leishmania amazonensis (3813 Activities)

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Leishmania donovani (89745 Activities)

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Leishmania major (2877 Activities)

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Leishmania mexicana (936 Activities)

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Trypanosoma cruzi (99888 Activities)

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Trichomonas vaginalis (2376 Activities)

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Toxoplasma gondii (4585 Activities)

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Cavia porcellus (23802 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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lef Anthrax lethal factor (7585 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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FTL Ferritin light chain (43324 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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SARS-CoV-2 (38078 Activities)

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Vero C1008 (1716 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO, ethanol, methanol, water, and chloroform.
• Índice de refracción: n20D1.62
• Rotación específica [α]: α20/D +3°, c = 0.4 in water
• Punto de ebullición (°C): 621.1° C
• Punto de fusión (°C): 153-154° C
• Peso molecular: 426.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 426.242 Da
• Monoisotopic Mass: 426.242 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 574.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1