SGD-1910 , CAS No.1342820-51-2

CAS: 1342820-51-2 Cat. No.: S650787 Fórmula: C₆₀H₆₄N₈O₁₂ Peso molecular: 1089.20 Número CE: 941-960-9 PubChem CID: 89396500

Synonyms

Talirine pyrrole-2,5-dione | L-Alaninamide, N-(6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N-(4-((11aS)-8-(3-(((11aS)-5,11a-dihydro-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1H-pyrrolo(2,1-C)(1,4)benzodiazepin-8-yl)oxy)propoxy)-5,11a-dihydro-7-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Visão geral

SGD-1910 is a agent-linker conjugate for ADC by using the antitumor antibiotic , pyrrolobenzodiazepine (PBD, a cytotoxic DNA crosslinking), linked via the cleavable linker MC-Val-Ala

In Vitro

ADCs are comprised of an antibody to which is attached an ADC cytotoxin through an ADC linker. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Pyrrolobenzodiazepines

Specifications

Sinónimos

Talirine pyrrole-2,5-dione | L-Alaninamide, N-(6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N-(4-((11aS)-8-(3-(((11aS)-5,11a-dihydro-7-methoxy-2-(4-methoxyphenyl)-5-oxo-1H-pyrrolo(2,1-C)(1,4)benzodiazepin-8-yl)oxy)propoxy)-5,11a-dihydro-7-

Mecanismos bioquímicos e fisiológicos

SGD-1910 is a agent-linker conjugate for ADC by using the antitumor antibiotic , pyrrolobenzodiazepine (PBD, a cytotoxic DNA crosslinking), linked via the cleavable linker MC-Val-Ala.

Condições de armazenamento de armazenamento

Store at -20°C,Desiccated

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Sorrisos canónicos

CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)C2=CN3C(C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=CC7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)CCCCCN9C(=O)C=CC9=O

IUPAC Name

N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

InChIKey

TWQIMWSQDICMSE-DGCIIGOYSA-N

INCHI

1S/C60H64N8O12/c1-35(2)56(65-53(69)11-8-7-9-22-66-54(70)20-21-55(66)71)58(73)63-36(3)57(72)64-41-16-12-37(13-17-41)39-25-42-31-61-47-29-51(49(77-5)27-45(47)59(74)67(42)33-39)79-23-10-24-80-52-30-48-46(28-50(52)78-6)60(75)68-34-40(26-43(68)32-62-48)38-14-18-44(76-4)19-15-38/h12-21,27-36,42-43,56H,7-11,22-26H2,1-6H3,(H,63,73)(H,64,72)(H,65,69)/t36-,42-,43-,56-/m0/s1

SMILES isoméricas

C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O

CAS alternativo

1342820-51-2

PubChem CID

89396500

Peso molecular

1089.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides 1,4-benzodiazepines Phenylpyrrolines Alanine and derivatives Anilides Anisoles Phenoxy compounds Methoxybenzenes N-arylamides Maleimides Alkyl aryl ethers N-acyl amines N-substituted carboxylic acid imides Dicarboximides Tertiary carboxylic acid amides Pyrroles Lactams Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Hydrocarbon derivatives Imines Organic oxides Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - 3-phenylpyrroline - Benzodiazepine - 1,4-benzodiazepine - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Anilide - Methoxybenzene - Phenol ether - N-arylamide - Phenoxy compound - Anisole - Alkyl aryl ether - Maleimide - Fatty acyl - Fatty amide - N-acyl-amine - Benzenoid - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Carboxylic acid imide - Dicarboximide - Tertiary carboxylic acid amide - Pyrroline - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organic 1,3-dipolar compound - Ether - Organoheterocyclic compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Imine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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

Propriedades químicas e físicas

• Peso molecular: 1089.200 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 23
• Exact Mass: 1088.46 Da
• Monoisotopic Mass: 1088.46 Da
• Topological Polar Surface Area: 236.000 Ų
• Heavy Atom Count: 80
• Formal Charge: 0
• Complexity: 2390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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