Canonical Smiles	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+
Isomeric SMILES	C1=C(NC(=C1Br)Br)C(=O)NC/C=C/C2=CN=C(N2)N
Molecular Weight	389.05
Reaxy-Rn	7080093
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7080093&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	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
Description	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
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

3D Structure

Associated Targets(Human)

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

Discover Target: KCNA6

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)

Discover Target: KCNA3

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

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

Discover Target: KCNA4

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)

Discover Target: KCNA5

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)

Discover Target: KCNA3

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

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

Discover Target: MAP2K1

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

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

Discover Target: KCNA1

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

Caco-2 (12174 Activities)

Molecular Weight	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 Å²
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

Oroidin , CAS No.34649-22-4

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📋 Safety Data Sheet (SDS)

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📊 Datasheet

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