Trabectedin - Moligand™, ≥98% , DNA inhibitor, CAS No.114899-77-3, DNA inhibitor

CAS: 114899-77-3 Cat. No.: T128049 Summenformel: C₃₉H₄₃N₃O₁₁S Molekulargewicht: 761.84 EG-Nummer: 695-026-8 PubChem CID: 108150

GRADE & PURITY Moligand™, ≥98%

Synonyms

Ecteinascidin 743;ET-743 | F81329 | ID0YZQ2TCP | NSC-684766 | SCHEMBL12119916 | CAS-114899-77-3 | trabectedinum | L-Tetramisole hydrochloride | MFCD00002142 | NSC 648766 | NCGC00181159-01 | Spiro(6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo(7

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Trabectedin is a tetrahydroisoquinoline alkaloid with potent antitumor activity. Trabectedin binds to the minor groove of DNA, blocks transcription of stress-induced proteins, induces DNA backbone cleavage and cancer cells apoptosis, and increases the generation of ROS in MCF-7 and MDA-MB-453 cells. Trabectedin has the potential for soft tissue sarcoma and ovarian cancer research.

Specifications

Synonyme

Ecteinascidin 743;ET-743 | F81329 | ID0YZQ2TCP | NSC-684766 | SCHEMBL12119916 | CAS-114899-77-3 | trabectedinum | L-Tetramisole hydrochloride | MFCD00002142 | NSC 648766 | NCGC00181159-01 | Spiro(6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo(7

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Protected from light,Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ANTAGONIST, INHIBITOR

Mechanismus der Wirkung

DNA inhibitor

Reinheit

≥98%

Produkteigenschaften

ALogP

3.4

Namen und Kennungen

Pubchem Sid

528767531

Kanonisches Lächeln

CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

IUPAC Name

[(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

InChIKey

PKVRCIRHQMSYJX-AIFWHQITSA-N

INCHI

1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1

Isomere SMILES

CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

PubChem CID

108150

Molekulargewicht

761.84

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzazocines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzazocines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazocines
• Alternative Parents: Tetrahydroisoquinolines Alpha amino acids and derivatives Benzodioxoles Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers N-methylpiperazines Aralkylamines Dicarboxylic acids and derivatives Trialkylamines Lactones Hemiaminals Carboxylic acid esters Polyols Oxacyclic compounds Acetals Dialkylthioethers Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazocine - Tetrahydroisoquinoline - Alpha-amino acid or derivatives - Benzodioxole - Anisole - Alkyl aryl ether - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Dicarboxylic acid or derivatives - Piperazine - 1,4-diazinane - Hemiaminal - Lactone - Tertiary aliphatic amine - Carboxylic acid ester - Tertiary amine - Amino acid or derivatives - Acetal - Alkanolamine - Carboxylic acid derivative - Oxacycle - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Ether - Dialkylthioether - Thioether - Polyol - Secondary amine - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.
• External Descriptors: tertiary amino compound - acetate ester - polyphenol - organic sulfide - bridged compound - isoquinoline alkaloid - hemiaminal - lactone - azaspiro compound - organic heteropolycyclic compound - oxaspiro compound

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

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NR1I2 Tchem Nuclear receptor subfamily 1 group I member 2 (1 Activities)

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CCRF-CEM (65223 Activities)

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HT-29 (80576 Activities)

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A549 (127892 Activities)

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HeLa (62764 Activities)

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MDA-MB-231 (73002 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Abcb1b P-glycoprotein 1 (174 Activities)

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B16 (5829 Activities)

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CHO-AA8 (574 Activities)

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L1210 (27553 Activities)

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P388 (20296 Activities)

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M5076 (114 Activities)

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V79 (1637 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: 25°C: DMSO
• Empfindlichkeit: Light sensitive；Moisture sensitive
• Molekulargewicht: 761.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 4
• Exact Mass: 761.262 Da
• Monoisotopic Mass: 761.262 Da
• Topological Polar Surface Area: 194.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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