GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

EC-000.2112 | Lopac-V-5888 | CCG-205321 | MS-25980 | NCGC00094488-04 | V 5888 | NCGC00094488-03 | NCGC00094488-01 | HY-103189 | N-(2-Methoxyphenyl)-N'-[2-(3-pyrindinyl)-4-quinazolinyl]-urea | NCGC00016084-05 | N-(2-Methoxyphenyl)-N'-[2-(3-pyridinyl)-4-qui

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EC-000.2112 | Lopac-V-5888 | CCG-205321 | MS-25980 | NCGC00094488-04 | V 5888 | NCGC00094488-03 | NCGC00094488-01 | HY-103189 | N-(2-Methoxyphenyl)-N'-[2-(3-pyrindinyl)-4-quinazolinyl]-urea | NCGC00016084-05 | N-(2-Methoxyphenyl)-N'-[2-(3-pyridinyl)-4-qui

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent, selective, competitive antagonist for the human adenosine A3receptor (Ki= 4 nM). Displays ≥ 2500-fold selectivity over A1and A2Areceptors.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of A 1 receptor;Antagonist of A 2A receptor;Antagonist of A 3 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194655
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194655
• Canonical Smiles: COC1=CC=CC=C1NC(=O)NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4
• IUPAC Name: 1-(2-methoxyphenyl)-3-(2-pyridin-3-ylquinazolin-4-yl)urea
• InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N
• INCHI: 1S/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)
• Isomeric SMILES: COC1=CC=CC=C1NC(=O)NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4
• PubChem CID: 4046493
• Molecular Weight: 371.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Quinazolinamines N-phenylureas Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Pyridines and derivatives Imidolactams Heteroaromatic compounds Ureas Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Quinazolinamine - N-phenylurea - Quinazoline - Methoxyaniline - Methoxybenzene - Anisole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Urea - Ether - Azacycle - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
• 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

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (1 Activities)

Discover Target: CYP3A4

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

ADORA2A Tclin Adenosine receptor A2a (1 Activities)

Discover Target: ADORA2A

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

ADORA1 Tclin Adenosine receptor A1 (1 Activities)

Discover Target: ADORA1

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

ADORA3 Tchem Adenosine receptor A3 (2 Activities)

Discover Target: ADORA3

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

nfo Endonuclease 4 (425 Activities)

Discover Target: nfo

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 1.49, Max Conc. mM: 4
• Molecular Weight: 371.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 371.138 Da
• Monoisotopic Mass: 371.138 Da
• Topological Polar Surface Area: 89.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 519.000
• 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