Ibezapolstat - Moligand™, ≥98% , CAS No.1275582-97-2

CAS: 1275582-97-2 Cat. No.: I610904 분자식: C₁₈H₂₀Cl₂N₆O₂ 분자량: 423.3 PubChem CID: 136022209

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-(((3,4-Dichlorophenyl)methyl)amino)-1,7-dihydro-7-(2-(4-morpholinyl)ethyl)-6H-purin-6-one | Ibezapolstat | D11791 | SCHEMBL15908884 | 2-(3,4-Dichloro-benzylamino)-7-(2-morpholin-4-yl-ethyl)-1,7-dihydro-purin-6-one | MS-27431 | 1275582-97-2 | Ibezapolsta

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Ibezapolstat (ACX-362E) is a first-in-class DNA polymerase IIIC (pol IIIC) inhibitor, with a Ki of 0.325 μM for the DNA pol IIIC from C. difficile. Ibezapolstat is developed for the research of C. difficile infection(CDI).

Specifications

동의어

2-(((3,4-Dichlorophenyl)methyl)amino)-1,7-dihydro-7-(2-(4-morpholinyl)ethyl)-6H-purin-6-one | Ibezapolstat | D11791 | SCHEMBL15908884 | 2-(3,4-Dichloro-benzylamino)-7-(2-morpholin-4-yl-ethyl)-1,7-dihydro-purin-6-one | MS-27431 | 1275582-97-2 | Ibezapolsta

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528764930
• 정식 스마일: C1COCCN1CCN2C=NC3=C2C(=O)NC(=N3)NCC4=CC(=C(C=C4)Cl)Cl
• IUPAC Name: 2-[(3,4-dichlorophenyl)methylamino]-7-(2-morpholin-4-ylethyl)-1H-purin-6-one
• InChIKey: DEGSGBKTODESHH-UHFFFAOYSA-N
• INCHI: 1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)
• 이성체 SMILES: C1COCCN1CCN2C=NC3=C2C(=O)NC(=N3)NCC4=CC(=C(C=C4)Cl)Cl
• PubChem CID: 136022209
• 분자량: 423.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: 6-oxopurines Benzylamines Dichlorobenzenes Aminopyrimidines and derivatives Secondary alkylarylamines Pyrimidones Aryl chlorides Morpholines N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Trialkylamines Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-oxopurine - Hypoxanthine - 1,2-dichlorobenzene - Benzylamine - Aminopyrimidine - Halobenzene - Pyrimidone - Secondary aliphatic/aromatic amine - Chlorobenzene - N-substituted imidazole - Morpholine - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Oxazinane - Azole - Imidazole - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Secondary amine - Dialkyl ether - Azacycle - Oxacycle - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 423.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 422.102 Da
• Monoisotopic Mass: 422.102 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 588.000
• 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