Psammaplina A - Moligand™, ≥97% , CAS No.110659-91-1

CAS: 110659-91-1 Cat. No.: P337962 Fórmula: C₂₂H₂₄Br₂N₄O₆S₂ Peso molecular: 664.39 Número CE: 634-570-2 PubChem CID: 6400741

GRADE & PURITY Moligand™, ≥97%

Synonyms

AKOS040755173 | (2E,2'E)-N,N'-(Disulfanediylbis(ethane-2,1-diyl))bis(3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)propanamide) | HY-N2150 | Psammaplin A | NSC614495 | NSC-614495 | B723735K022 | J-002461 | Benzenepropanamide, N,N'-(dithiodi-2,1-ethanediyl)b

Storage

Armazenar a 2-8°C

Shipped In

Gelo húmido

Visão geral

A psammaplina A é um antibiótico, anti-tumoral, inibidor da DNA metiltransferase (Dnmt). É um conjugado simétrico da cistamina, derivado da bromotirosina, que foi isolado pela primeira vez da esponja Psammaplinaplysilla. Impede a angiogénese, bem como o crescimento bacteriano e das células tumorais. Inibe as actividades de várias enzimas-chave em sistemas procarióticos e eucarióticos, incluindo as envolvidas no controlo epigenético da expressão genética, na replicação do ADN, na angiogénese e na desintoxicação microbiana.

Specifications

Sinónimos

AKOS040755173 | (2E,2'E)-N,N'-(Disulfanediylbis(ethane-2,1-diyl))bis(3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)propanamide) | HY-N2150 | Psammaplin A | NSC614495 | NSC-614495 | B723735K022 | J-002461 | Benzenepropanamide, N,N'-(dithiodi-2,1-ethanediyl)b

Especificações e pureza

Moligand™, ≥97%

Condições de armazenamento de armazenamento

Armazenar a 2-8°C

Enviado em

Gelo húmido

Grau

Moligand™

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)O)Br)Br)O
• IUPAC Name: (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
• InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
• INCHI: 1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+
• SMILES isoméricas: C1=CC(=C(C=C1C/C(=N\O)/C(=O)NCCSSCCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)O)Br)Br)O
• WGK Alemanha: 3
• PubChem CID: 6400741
• Peso molecular: 664.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 O-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: O-bromophenols
• Alternative Parents: Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Fatty amides Aryl bromides Ketoximes Secondary carboxylic acid amides Dialkyldisulfides Sulfenyl compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Ketoxime - Carboxamide group - Dialkyldisulfide - Secondary carboxylic acid amide - Organic disulfide - Carboxylic acid derivative - Sulfenyl compound - Oxime - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene 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

Alvos associados (humanos)

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (1 Activities)

Discover Target: DNMT1

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

HDAC6 Tclin Histone deacetylase 6 (1 Activities)

Discover Target: HDAC6

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

HDAC1 Tclin Histone deacetylase 1 (2 Activities)

Discover Target: HDAC1

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

HDAC2 Tclin Histone deacetylase 2 (1 Activities)

Discover Target: HDAC2

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

Propriedades químicas e físicas

• Solubilidade: Soluble in DMSO: >10 mg/mL: water: insoluble
• Peso molecular: 664.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 663.948 Da
• Monoisotopic Mass: 661.95 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 717.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1