Mertansine (DM1 Compound) - ≥98% , CAS No.139504-50-0

CAS: 139504-50-0 Cat. No.: M276427 Peso molecular: 738.29 Número EC: 641-051-4

GRADE & PURITY ≥98%

Synonyms

N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine, L- | CHEBI:82755 | DDZ29HGH0E | Q4515649 | Mertansine (DM1) | maytansinoid DM1 | Mertasine | [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Sinónimos

N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine, L- | CHEBI:82755 | DDZ29HGH0E | Q4515649 | Mertansine (DM1) | maytansinoid DM1 | Mertasine | [(1S, 2R, 3S, 5S, 6S, 16E, 18E, 20R, 21S)-11-chloro-21-hydroxy-12, 20-dimethoxy-2, 5, 9, 16-tetramethyl-8, 23-dioxo-4, 24-

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Potent microtubule-targeted cytotoxic agent. Induces mitotic arrest. Inhibits microtubule polymerization. Shows antitumor effects in vivo.

Fuente

Synthetic

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic. Refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504766316
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766316
• Sonrisas canónicas: CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• InChIKey: ANZJBCHSOXCCRQ-FKUXLPTCSA-N
• INCHI: 1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1
• Isómeros SMILES: C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O
• Peso molecular: 738.29
• Reaxy-Rn: 27377451
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27377451&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Alpha amino acid esters Alanine and derivatives Anisoles Alkyl aryl ethers 1,3-oxazinanes Aryl chlorides Tertiary carboxylic acid amides Carbamate esters Organic carbonic acids and derivatives Lactams Carboxylic acid esters Alkanolamines Azacyclic compounds Monocarboxylic acids and derivatives Oxacyclic compounds Alkylthiols Dialkyl ethers Epoxides Carbonyl compounds Organopnictogen compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Macrolactam - Alanine or derivatives - Alpha-amino acid or derivatives - Anisole - Alkyl aryl ether - 1,3-oxazinane - Aryl chloride - Aryl halide - Benzenoid - Oxazinane - Carbamic acid ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Carbonic acid derivative - Alkanolamine - Alkylthiol - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organosulfur compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• External Descriptors: carbamate ester - thiol - organic heterotetracyclic compound - organochlorine compound - epoxide - alpha-amino acid ester - maytansinoid

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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in Chloroform and Methanol.
• Sensibilidad: Moisture sensitive.
• Peso molecular: 738.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 737.275 Da
• Monoisotopic Mass: 737.275 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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