Ro 0437626 - ≥98%(HPLC) , CAS No.134362-79-1

CAS: 134362-79-1 Cat. No.: R287024 Molecular Weight: 525.66 PubChem CID: 11663667

GRADE & PURITY ≥98%(HPLC)

Synonyms

1H-Benzoimidazole-2-carboxylic acid [(R)-1-((1S,2R,3S)-1-cyclohexylmethyl-3-cyclopropyl-2,3-dihydroxy-propylcarbamoyl)-2-thiazol-4-yl-ethyl]-amide | DTXSID20470221 | HY-108673 | N-[(1R)-2-[[(1S,2R,3S)-1-(Cyclohexy lmethyl)-3-cyclopropyl-2,3-dihydroxypropy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1H-Benzoimidazole-2-carboxylic acid [(R)-1-((1S, 2R, 3S)-1-cyclohexylmethyl-3-cyclopropyl-2, 3-dihydroxy-propylcarbamoyl)-2-thiazol-4-yl-ethyl]-amide | DTXSID20470221 | HY-108673 | N-[(1R)-2-[[(1S, 2R, 3S)-1-(Cyclohexy lmethyl)-3-cyclopropyl-2, 3-dihydroxypropy

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective P2X1purinergic receptor antagonist (IC50= 3μM) that displays > 30-fold selectivity over P2X2, P2X3and P2X2/3receptors (IC50> 100μM).

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)CC(C(C(C2CC2)O)O)NC(=O)C(CC3=CSC=N3)NC(=O)C4=NC5=CC=CC=C5N4
• IUPAC Name: N-[(2R)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-1H-benzimidazole-2-carboxamide
• InChIKey: JHRSGCIIDRWHCD-UARRHKHWSA-N
• INCHI: 1S/C27H35N5O4S/c33-23(17-10-11-17)24(34)21(12-16-6-2-1-3-7-16)31-26(35)22(13-18-14-37-15-28-18)32-27(36)25-29-19-8-4-5-9-20(19)30-25/h4-5,8-9,14-17,21-24,33-34H,1-3,6-7,10-13H2,(H,29,30)(H,31,35)(H,32,36)/t21-,22+,23-,24+/m0/s1
• Isomeric SMILES: C1CCC(CC1)C[C@@H]([C@H]([C@H](C2CC2)O)O)NC(=O)[C@@H](CC3=CSC=N3)NC(=O)C4=NC5=CC=CC=C5N4
• PubChem CID: 11663667
• Molecular Weight: 525.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Benzimidazoles 2-heteroaryl carboxamides Benzenoids Fatty amides Thiazoles Heteroaromatic compounds Imidazoles Secondary alcohols 1,2-diols Secondary carboxylic acid amides Azacyclic compounds Organic oxides Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Benzimidazole - 2-heteroaryl carboxamide - Fatty acyl - Fatty amide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Imidazole - 1,2-diol - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Azacycle - Organoheterocyclic compound - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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)

P2RX1 Tchem P2X purinoceptor 1 (2 Activities)

Discover Target: P2RX1

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

P2RX1 Tchem P2X purinoceptor 1 (328 Activities)

Discover Target: P2RX1

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

Associated Targets(non-human)

P2rx2 P2X purinoceptor 2 (106 Activities)

Discover Target: P2rx2

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

P2rx3 P2X purinoceptor 3 (632 Activities)

Discover Target: P2rx3

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: 52.57, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 52.57, Max Conc. mM: 100
• Molecular Weight: 525.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 525.241 Da
• Monoisotopic Mass: 525.241 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 780.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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