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

CAS: 1342820-51-2 Cat. No.: S650787 Molecular Weight: 1089.20 EC Number: 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

Overview

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

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-

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: 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
• Alternate CAS: 1342820-51-2
• PubChem CID: 89396500
• Molecular Weight: 1089.20

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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