(S)-Seco-Duocarmycin SA - ≥99% , CAS No.152785-82-5

CAS: 152785-82-5 Cat. No.: S651266 Peso molecular: 513.93 PubChem CID: 11005763

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

(S)-Seco-Duocarmycin SA is a DNA alkylator , cytotoxic to cancer cells, and acts as a ADC cytotoxin for antibody-drug conjugates.

Form:Solid

Specifications

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

(S)-Seco-Duocarmycin SA is a DNA alkylator , cytotoxic to cancer cells, and acts as a ADC cytotoxin for antibody-drug conjugates.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC(C4=C5C=C(NC5=C(C=C43)O)C(=O)OC)CCl)OC)OC
• IUPAC Name: methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• InChIKey: SDJNZXKVYYJDDM-GFCCVEGCSA-N
• INCHI: 1S/C25H24ClN3O7/c1-33-18-6-11-5-14(27-20(11)23(35-3)22(18)34-2)24(31)29-10-12(9-26)19-13-7-15(25(32)36-4)28-21(13)17(30)8-16(19)29/h5-8,12,27-28,30H,9-10H2,1-4H3/t12-/m1/s1
• Isómeros SMILES: COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H](C4=C5C=C(NC5=C(C=C43)O)C(=O)OC)CCl)OC)OC
• PubChem CID: 11005763
• Peso molecular: 513.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Pyrroloindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Pyrroloindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloindoles
• Alternative Parents: Indolecarboxamides and derivatives Hydroxyindoles Indoles 2-heteroaryl carboxamides Anisoles Pyrrole carboxamides Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Methyl esters Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Alkyl chlorides Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indolecarboxylic acid derivative - Pyrroloindole - Hydroxyindole - Indole - 2-heteroaryl carboxamide - Anisole - Phenol ether - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Substituted pyrrole - Tertiary carboxylic acid amide - Methyl ester - Pyrrole - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Ether - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 513.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 513.13 Da
• Monoisotopic Mass: 513.13 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 835.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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