Halopemida - ≥97% , CAS No.59831-65-1

CAS: 59831-65-1 Cat. No.: H334673 Fórmula: C₂₁H₂₂ClFN₄O₂ Peso molecular: 416.88 Número CE: 686-934-5

GRADE & PURITY ≥97%

Synonyms

SR-01000946369 | Halopemidum | N-(2-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-4-fluorobenzamide | VU0155067-2 | MLS006012046 | Halopemida [INN-Spanish] | HMS3648G20 | MLS003171133 | N-[2-[4-(5-Chloro-2-oxo-1-benzimidazo

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

A halopemida é um inibidor da dopamina e um inibidor da PC-PLD2 (fosfolipase D2). A halopemida pode ser utilizada para identificar inibidores da PLD2 humana através de um ensaio bioquímico in vitro. É também inibidora dos locais de ligação das benzodiazepinas. A halopemida é um inibidor da PC-PLD1 (PLD1).

Aplicação：

A halopemida, um antagonista não específico da fosfolipase D (PLD), pode ser usada com antagonistas selectivos da PLD (CAY10593, um antagonista da PLD1; CAY10594 ou ML298, antagonista seletivo da PLD2) para ajudar a definir o papel e os efeitos fisiológicos regulados pelas enzimas fosfolipase D. A halopemida pode ser utilizada como base para a conceção e desenvolvimento de antagonistas mais selectivos da PLD.

Specifications

Sinónimos

SR-01000946369 | Halopemidum | N-(2-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-4-fluorobenzamide | VU0155067-2 | MLS006012046 | Halopemida [INN-Spanish] | HMS3648G20 | MLS003171133 | N-[2-[4-(5-Chloro-2-oxo-1-benzimidazo

Especificações e pureza

≥97%

Mecanismos bioquímicos e fisiológicos

A halopemida é um antagonista dos receptores da dopamina e um inibidor da fosfolipase D2. A halopemida pode ser utilizada para identificar inibidores da PLD2 humana através de um ensaio bioquímico in vitro. É também inibidora dos locais de ligação das ben

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Pureza

≥97%

Propriedades do produto

pKa

pKa: 11.11 (Predicted), pKa: 8.26 (Predicted)

Nomes e identificadores

Pubchem Sid

488183685

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183685

Sorrisos canónicos

C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCNC(=O)C4=CC=C(C=C4)F

IUPAC Name

N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide

InChIKey

NBHPRWLFLUBAIE-UHFFFAOYSA-N

INCHI

1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)

SMILES isoméricas

C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCNC(=O)C4=CC=C(C=C4)F

WGK Alemanha

3

Peso molecular

416.88

Reaxy-Rn

860962

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=860962&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzimidazoles Benzoyl derivatives Fluorobenzenes Aryl chlorides Aryl fluorides Piperidines N-substituted imidazoles Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Ureas Azacyclic compounds Organic oxides Hydrocarbon derivatives Organochlorides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzimidazole - Benzoyl - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - N-substituted imidazole - Piperidine - Azole - Heteroaromatic compound - Imidazole - Amino acid or derivatives - Carboxamide group - Urea - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

Alvos associados (humanos)

DRD2 Tclin D(2) dopamine receptor (1 Activities)

Discover Target: DRD2

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

PLD1 Tchem Phospholipase D1 (5 Activities)

Discover Target: PLD1

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

PLD2 Tchem Phospholipase D2 (4 Activities)

Discover Target: PLD2

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

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

Discover Target: ADRA2A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

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

Discover Target: AGTR1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

PLD1 Tchem Phospholipase D1 (469 Activities)

Discover Target: PLD1

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

PLD2 Tchem Phospholipase D2 (437 Activities)

Discover Target: PLD2

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

Discover Target: C5AR1

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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

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U2OS (164939 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

Discover Target: CX3CR1

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

FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

Discover Target: FPR2

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

FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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HEK-293T (167025 Activities)

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Alvos associados (não humanos)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

Discover Target: Gpr119

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

SARS-CoV-2 (38078 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO (>10 mg/ml), DMF (~10 mg/ml), and DMF : PBS (pH 7.2) (1:9) (~0.1 mg/ml).
• Índice de refração: n20D1.61 (Predicted)
• Ponto de ebulição (°C): 607.74° C (Predicted)
• Ponto de fusão (°C): 262.93° C (Predicted)
• Peso molecular: 416.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 416.142 Da
• Monoisotopic Mass: 416.142 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 593.000
• 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