UNC 2327 - ≥99%(HPLC) , CAS No.1426152-53-5

CAS: 1426152-53-5 Cat. No.: U287606 분자식: C₁₄H₁₇N₅O₂S 분자량: 319.38 PubChem CID: 71583615

등급 & 순도 ≥99%(HPLC)

Synonyms

N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea

Storage

Room temperature

Shipped In

Normal

사양

동의어

N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea

사양 및 순도

≥99%(HPLC)

생화학 및 생리적 메커니즘

Allosteric inhibitor of protein arginine methyltransferase 3 (PRMT3) (IC50= 230 nM). Noncompetitive with both the peptide substrate and cofactor.

보관 조건

Room temperature

배송

Normal

순수함

≥99%(HPLC)

이름과 식별자

정식 스마일

C1CCN(CC1)C(=O)CNC(=O)NC2=CC3=C(C=C2)N=NS3

IUPAC Name

1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-piperidin-1-ylethyl)urea

InChIKey

MYTRGTBDVGKKRO-UHFFFAOYSA-N

INCHI

1S/C14H17N5O2S/c20-13(19-6-2-1-3-7-19)9-15-14(21)16-10-4-5-11-12(8-10)22-18-17-11/h4-5,8H,1-3,6-7,9H2,(H2,15,16,21)

이성체 SMILES

C1CCN(CC1)C(=O)CNC(=O)NC2=CC3=C(C=C2)N=NS3

PubChem CID

71583615

분자량

319.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides N-acylpiperidines Benzothiadiazoles Benzenoids Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - 1,2,3-benzothiadiazole - N-acyl-piperidine - Piperidine - Benzenoid - Azole - Tertiary carboxylic acid amide - Thiadiazole - Heteroaromatic compound - Carbonic acid derivative - Carboxamide group - Urea - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl 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

관련 대상(인간)

PRMT3 Tchem Protein arginine N-methyltransferase 3 (2 Activities)

Discover Target: PRMT3

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

BAZ1A Tchem Bromodomain adjacent to zinc finger domain protein 1A (48 Activities)

Discover Target: BAZ1A

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 31.94, Max Conc. mM: 100
• 분자량: 319.380 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 319.11 Da
• Monoisotopic Mass: 319.11 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 416.000
• 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