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

CAS: 114899-77-3 Cat. No.: T128049 Formule: C₃₉H₄₃N₃O₁₁S Poids moléculaire: 761.84 Numéro CE: 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

Protégé de la lumière,Stocker à -20°C,Chargé à l'argon

Shipped In

Glacière + blocs de glace

Vue d’ensemble

La trabectédine est un alcaloïde tétrahydroisoquinoléine doté d'une puissante activité antitumorale. La trabectédine se lie au sillon mineur de l'ADN, bloque la transcription des protéines induites par le stress, induit le clivage du squelette de l'ADN et l'apoptose des cellules cancéreuses, et augmente la production de ROS dans les cellules MCF-7 et MDA-MB-453. La trabectédine présente un potentiel pour la recherche sur le sarcome des tissus mous et le cancer de l'ovaire.

Specifications

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Protégé de la lumière,Stocker à -20°C,Chargé à l'argon

Expédié en

Glacière + blocs de glace

Grade

Moligand™

Type d'action

ANTAGONIST, INHIBITOR

Mécanisme d'action

DNA inhibitor

Pureté

≥98%

Propriétés du produit

ALogP

3.4

Noms et identifiants

Pubchem Sid

528767531

Sourires canoniques

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

Isomères 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

Poids moléculaire

761.84

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: 25°C: DMSO
• Sensibilité: Light sensitive；Moisture sensitive
• Poids moléculaire: 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