GRADE & PURITY Moligand™

Synonyms

N-(4-imidazol-4-ylbutyl)-N'-methylthiourea | UNII-TN5A4OD2TV | BDBM22888 | CHEBI:3221 | DTXSID00188519 | N-methyl-N'-[4-(4-imidazolyl)butyl]thiourea | N-METHYL-N'-(4(5)-IMIDAZOLYLBUTYL)THIOUREA | PDSP2_001081 | PDSP1_001097 | BDBM50483128 | Q3268750 | THI

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Burimamide oxalate is a mixed Histamine H|3|Receptor and Histamine H|2|Receptor(H|2|/H|3|) antagonist. In SK-N-MC cells, this compound displays partial agonist activity. Burimamide oxalate also produces antinicoceptive effects.

Specifications

Synonyms

N-(4-imidazol-4-ylbutyl)-N'-methylthiourea | UNII-TN5A4OD2TV | BDBM22888 | CHEBI:3221 | DTXSID00188519 | N-methyl-N'-[4-(4-imidazolyl)butyl]thiourea | N-METHYL-N'-(4(5)-IMIDAZOLYLBUTYL)THIOUREA | PDSP2_001081 | PDSP1_001097 | BDBM50483128 | Q3268750 | THI

Specifications & Purity

Moligand™

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST, ANTAGONIST

Mechanism of action

Agonist of H 2 receptor;Antagonist of H 2 receptor;Antagonist of H 3 receptor;Antagonist of H 4 receptor

Product Properties

• Ki Data: Histamine H4 Receptor: Ki= 39.81 nM (human); Histamine H3 Receptor: Ki= 70 nM; Histamine H1 Receptor: Ki= 290 μM; Histamine H2 Receptor: Ki= 3.98 μM (human)

Names and Identifiers

• Canonical Smiles: CNC(=S)NCCCCC1=CN=CN1
• IUPAC Name: 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea
• InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N
• INCHI: 1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)
• Isomeric SMILES: CNC(=S)NCCCCC1=CN=CN1
• Molecular Weight: 302.35
• Reaxy-Rn: 24207621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24207621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoles
• Alternative Parents: Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Imidazole - Thiourea - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
• External Descriptors: imidazoles

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

Associated Targets(Human)

HRH4 Tchem Histamine H4 receptor (4 Activities)

Discover Target: HRH4

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

HRH3 Tclin Histamine H3 receptor (4 Activities)

Discover Target: HRH3

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

HRH2 Tclin Histamine H2 receptor (1 Activities)

Discover Target: HRH2

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

HRH2 Tclin Histamine H2 receptor (5428 Activities)

Discover Target: HRH2

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

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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

HRH3 Tclin Histamine H3 receptor (10389 Activities)

Discover Target: HRH3

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

Associated Targets(non-human)

Hrh4 Histamine H4 receptor (388 Activities)

Discover Target: Hrh4

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

Rattus norvegicus (775804 Activities)

Explore this target

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

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (100 mM), and DMSO (100 mM).
• Refractive Index: n20D1.59 (Predicted)
• Molecular Weight: 212.320 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 212.11 Da
• Monoisotopic Mass: 212.11 Da
• Topological Polar Surface Area: 84.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 174.000
• 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