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

CAS: 110659-91-1 Cat. No.: P337962 분자식: C₂₂H₂₄Br₂N₄O₆S₂ 분자량: 664.39 EC 번호: 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

Store at 2-8°C

Shipped In

Wet ice

개요

Psammaplin A is an antibiotic, anti-tumor, DNA methyltransferase (Dnmt) inhibitor. It is a bromotyrosine-derived, symmetrical conjugate of cystamine, which was first isolated from the Psammaplinaplysilla sponge. Impedes angiogenesis as well as bacterial and tumor cell growth. Inhibits the activities of several key enzymes in prokaryotic and eukaryotic systems including those involved in epigenetic control of gene expression, DNA replication, angiogensis, and microbial detoxification.

Specifications

동의어

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

사양 및 순도

Moligand™, ≥97%

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

Moligand™

순수함

≥97%

이름과 식별자

• 정식 스마일: 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+
• 이성체 SMILES: 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 독일: 3
• PubChem CID: 6400741
• 분자량: 664.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: Soluble in DMSO: >10 mg/mL: water: insoluble
• 분자량: 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