Oroidin , CAS No.34649-22-4

CAS: 34649-22-4 Cat. No.: O668960 Fórmula: C₁₁H₁₁Br₂N₅O Peso molecular: 389.05

Synonyms

Oroidin|Oroidine|N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide|oroidin base|OROIDIN [MI]|1H-Pyrrole-2-carboxamide, N-[(2E)-3-(2-amino-1H-imidazol-5-yl)-2-propenyl]-4,5-dibromo-|4,5-Dibromo-1H-pyrrole-2-carboxylic acid [3-(2-amino-1H-imidazol-4-yl)-allyl]-amide|4,5-Dibromo-1H-pyrrole-2-carboxylic acid [3-(2-amino-3H-imidazol-4-yl)-allyl]-amide|N-[(E)-3-(2-amino-1H-imidazol-5-yl)allyl]-4,5-dibromo-1H-pyrrole-2-carboxamide|1H-PYRROLE-2-CARBOXAMIDE, N-((2E)-3-(2-AMINO-1H-IMIDAZOL-4-YL)-2-PROPENYL)-4,5-DIBROMO-|1H-Pyrrole-2-carboxamide, N-(3-(2-amino-1H-imidazol-4-yl)-2-propenyl)-4,5-dibromo-, (E)-

Storage

Room temperature

Especificaciones

Sinónimos

Oroidin | Oroidine | N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide | oroidin base | OROIDIN [MI] | 1H-Pyrrole-2-carboxamide, N-[(2E)-3-(2-amino-1H-imidazol-5-yl)-2-propenyl]-4,5-dibromo- | 4,5-Dibromo-1H-pyrrole-2-carboxylic acid [3-(2-amino-1H-imidazol-4-yl)-allyl]-amide | 4,5-Dibromo-1H-pyrrole-2-c Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

2

Nombres e identificadores

Sonrisas canónicas

C1=C(NC(=C1Br)Br)C(=O)NCC=CC2=CN=C(N2)N

IUPAC Name

N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

InChIKey

QKJAXHBFQSBDAR-OWOJBTEDSA-N

INCHI

1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+

Isómeros SMILES

C1=C(NC(=C1Br)Br)C(=O)NC/C=C/C2=CN=C(N2)N

Peso molecular

389.05

Reaxy-Rn

7080093

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7080093&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Pyrrole carboxamides Substituted pyrroles Aryl bromides Aminoimidazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aminoimidazole - Aryl bromide - Aryl halide - Substituted pyrrole - Azole - Imidazole - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
• External Descriptors: pyrroles - carboxamide

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)

KCNA6 Tclin Potassium voltage-gated channel subfamily A member 6 (1 Activities)

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

KCNA3 Tclin Potassium voltage-gated channel subfamily A member 3 (1 Activities)

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KCNA4 Tclin Potassium voltage-gated channel subfamily A member 4 (1 Activities)

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

KCNA5 Tclin Voltage-gated potassium channel subunit Kv1.5 (1353 Activities)

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

KCNA2 Tclin Voltage-gated potassium channel subunit Kv1.2 (28 Activities)

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

KCNA3 Tclin Voltage-gated potassium channel subunit Kv1.3 (1067 Activities)

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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)

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KCNA1 Tclin Voltage-gated potassium channel subunit Kv1.1 (248 Activities)

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Caco-2 (12174 Activities)

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DU-145 (51482 Activities)

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HT-29 (80576 Activities)

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LoVo (4724 Activities)

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MCF7 (126967 Activities)

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SH-SY5Y (11521 Activities)

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SW480 (6023 Activities)

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A-431 (6446 Activities)

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HepG2 (196354 Activities)

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A2780 (11979 Activities)

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KCNA6 Tclin Voltage-gated potassium channel subunit Kv1.6 (20 Activities)

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

KCNA4 Tclin Voltage-gated potassium channel subunit Kv1.4 (24 Activities)

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NT5E Tchem 5'-nucleotidase (622 Activities)

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RAF1 Tclin Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) (160 Activities)

Discover Target: RAF1

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

Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Pseudomonas sp. (174 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Streptococcus mutans (2687 Activities)

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Bacillus sp. (164 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Leishmania donovani (89745 Activities)

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Trypanosoma cruzi (99888 Activities)

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Caenorhabditis elegans (1055 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Trypanosoma brucei rhodesiense (7991 Activities)

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BV-2 (3710 Activities)

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L6 (7924 Activities)

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L929 (3802 Activities)

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fabI Enoyl-acyl-carrier protein reductase (415 Activities)

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Microbacterium maritypicum (2 Activities)

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Kcna6 Potassium voltage-gated channel subfamily A member 6 (27 Activities)

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Kcna2 Potassium voltage-gated channel subfamily A member 2 (23 Activities)

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Kcna5 Potassium voltage-gated channel subfamily A member 5 (19 Activities)

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Kcnh1 Potassium voltage-gated channel subfamily H member 1 (18 Activities)

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Sporosarcina sp. NB90 (2 Activities)

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Lysinibacillus (2 Activities)

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Kocuria (13 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 389.050 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 388.931 Da
• Monoisotopic Mass: 386.933 Da
• Topological Polar Surface Area: 99.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 354.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 34649-22-4, the molecular formula is C11H11Br2N5O, and the molecular weight is 389.05 g/mol. InChIKey QKJAXHBFQSBDAR-OWOJBTEDSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.