MC-Val-Ala-PAB-PNP - Moligand™,≥97% , CAS No.1639939-40-4

CAS: 1639939-40-4 Cat. No.: M647249 Molecular Weight: 651.66

GRADE & PURITY Moligand™, ≥97%

Synonyms

4-((S)-2-((S)-2-(6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)propanamido)benzyl (4-nitrophenyl) carbonate

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

MC-Val-Ala-PAB-PNP is a cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs)

In Vitro（for reference only）：

ADCs are comprised of an antibody to which is attached an ADC cytotoxin through an ADC linker.

Form:  Solid

IC50& Target:  Protease Cleavable Cleavable

Specifications

Synonyms

4-((S)-2-((S)-2-(6-(2, 5-Dioxo-2, 5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)propanamido)benzyl (4-nitrophenyl) carbonate

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

MC-Val-Ala-PAB-PNP is a cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs).

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCCCCN3C(=O)C=CC3=O
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• InChIKey: QXMLUPPUFBNKRY-LGGPFLRQSA-N
• INCHI: 1S/C32H37N5O10/c1-20(2)29(35-26(38)7-5-4-6-18-36-27(39)16-17-28(36)40)31(42)33-21(3)30(41)34-23-10-8-22(9-11-23)19-46-32(43)47-25-14-12-24(13-15-25)37(44)45/h8-17,20-21,29H,4-7,18-19H2,1-3H3,(H,33,42)(H,34,41)(H,35,38)/t21-,29-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)CCCCCN3C(=O)C=CC3=O
• Molecular Weight: 651.66

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 Alanine and derivatives Benzyloxycarbonyls Nitrobenzenes Anilides N-arylamides Nitroaromatic compounds Phenoxy compounds Maleimides N-substituted carboxylic acid imides Carbonic acid diesters N-acyl amines Dicarboximides Pyrrolines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Nitrobenzene - Anilide - Phenoxy compound - Nitroaromatic compound - N-arylamide - Maleimide - Monocyclic benzene moiety - Carbonic acid diester - Fatty amide - N-acyl-amine - Carboxylic acid imide, n-substituted - Fatty acyl - Benzenoid - Pyrroline - Carboxylic acid imide - Dicarboximide - Organic nitro compound - Secondary carboxylic acid amide - Carbonic acid derivative - C-nitro compound - Carboxamide group - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Aromatic heteromonocyclic 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

• Solubility: DMSO : 50 mg/mL (76.73 mM; Need ultrasonic)
• Molecular Weight: 651.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 17
• Exact Mass: 651.254 Da
• Monoisotopic Mass: 651.254 Da
• Topological Polar Surface Area: 206.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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