SPR719 - Moligand™,≥98% , CAS No.1384984-18-2

CAS: 1384984-18-2 Cat. No.: S648403 Molecular Weight: 428.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

GLXC-26894 | SPR719 | SPR-719 | BDBM50393079 | N-Ethyl-N'-(6-fluoro-5-(2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl)-7-((2R)-tetrahydro-2-furanyl)-1H-benzimidazol-2-yl)urea | 1384984-18-2 | SCHEMBL10319524 | VXc-486 | 0O34AIS1YE | HY-12930 | MS-27581 | (R)-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

SPR719 (VXc-486) is a gyrase B inhibitor, with bactericidal activity. SPR719 potently inhibits multiple agent-sensitive isolates and drug-resistant isolates of Mycobacterium tuberculosis , with MICs of 0.03 to 0.30 μg/ml and 0.08 to 5.48 μg/ml, respectively

Form:Solid

IC50& Target:gyrase B

Specifications

Synonyms

GLXC-26894 | SPR719 | SPR-719 | BDBM50393079 | N-Ethyl-N'-(6-fluoro-5-(2-(1-hydroxy-1-methylethyl)-5-pyrimidinyl)-7-((2R)-tetrahydro-2-furanyl)-1H-benzimidazol-2-yl)urea | 1384984-18-2 | SCHEMBL10319524 | VXc-486 | 0O34AIS1YE | HY-12930 | MS-27581 | (R)-1

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

SPR719 (VXc-486) is a gyrase B inhibitor, with bactericidal activity. SPR719 potently inhibits multiple agent-sensitive isolates and drug-resistant isolates of Mycobacterium tuberculosis , with MICs of 0.03 to 0.30 μg/ml and 0.08 to 5.48 μg/ml, respective

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCNC(=O)NC1=NC2=C(N1)C=C(C(=C2C3CCCO3)F)C4=CN=C(N=C4)C(C)(C)O
• IUPAC Name: 1-ethyl-3-[5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-[(2R)-oxolan-2-yl]-1H-benzimidazol-2-yl]urea
• InChIKey: BKUISYCLLXCBJV-CQSZACIVSA-N
• INCHI: 1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
• Isomeric SMILES: CCNC(=O)NC1=NC2=C(N1)C=C(C(=C2[C@H]3CCCO3)F)C4=CN=C(N=C4)C(C)(C)O
• Alternate CAS: 1384984-18-2
• MeSH Entry Terms: VXc-486
• Molecular Weight: 428.46
• Reaxy-Rn: 46617077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=46617077&ln=

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: Phenylpyrimidines
• Alternative Parents: Benzimidazoles Aryl fluorides Benzenoids Tertiary alcohols Oxolanes Imidazoles Heteroaromatic compounds Ureas Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - Benzimidazole - Aryl fluoride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Tertiary alcohol - Oxolane - Imidazole - Urea - Oxacycle - Azacycle - Dialkyl ether - Ether - Alcohol - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 20 mg/mL (46.68 mM; ultrasonic and adjust pH to 2 with HCl)
• Molecular Weight: 428.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 428.197 Da
• Monoisotopic Mass: 428.197 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 632.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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