MC-VC-PABC-Aur0101 - ≥98% , CAS No.1438849-92-3

CAS: 1438849-92-3 Cat. No.: M650799 Fórmula: C₆₈H₁₀₀N₁₂O₁₄S Peso molecular: 1341.66 PubChem CID: 89582456

GRADE & PURITY ≥98%

Synonyms

1438849-92-3 | AKOS040743589 | SCHEMBL14968654 | L-VALINAMIDE, N-(((4-((N-(6-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)-1-OXOHEXYL)-L-VALYL-N5-(AMINOCARBONYL)-L-ORNITHYL)AMINO)PHENYL)METHOXY)CARBONYL)-2-METHYLALANYL-N-((1S,2R)-2-METHOXY-4-((2S)-2-((1R,2R)-1-M

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Visão geral

MC-VC-PABC-Aur0101 is a agent-linker conjugate for ADC with potent antitumor activity by using Aur0101 (an auristatin microtubule inhibitor), linked via the ADC linker MC-VC-PABC.

In Vitro

MC-VC-PABC-Aur0101 is protease-cleavable. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Auristatin

Specifications

Sinónimos

1438849-92-3 | AKOS040743589 | SCHEMBL14968654 | L-VALINAMIDE, N-(((4-((N-(6-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)-1-OXOHEXYL)-L-VALYL-N5-(AMINOCARBONYL)-L-ORNITHYL)AMINO)PHENYL)METHOXY)CARBONYL)-2-METHYLALANYL-N-((1S,2R)-2-METHOXY-4-((2S)-2-((1R,2R)-1-M

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

MC-VC-PABC-Aur0101 is a agent-linker conjugate for ADC with potent antitumor activity by using Aur0101 (an auristatin microtubule inhibitor), linked via the ADC linker MC-VC-PABC.

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

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

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• InChIKey: OUOWRIRIGRPGBR-WUDDPNKVSA-N
• INCHI: 1S/C68H100N12O14S/c1-13-43(6)58(51(92-11)39-55(84)79-36-21-25-50(79)59(93-12)44(7)60(85)74-49(63-70-34-37-95-63)38-45-22-16-14-17-23-45)78(10)64(88)57(42(4)5)76-65(89)68(8,9)77-67(91)94-40-46-27-29-47(30-28-46)72-61(86)48(24-20-33-71-66(69)90)73-62(87)56(41(2)3)75-52(81)26-18-15-19-35-80-53(82)31-32-54(80)83/h14,16-17,22-23,27-32,34,37,41-44,48-51,56-59H,13,15,18-21,24-26,33,35-36,38-40H2,1-12H3,(H,72,86)(H,73,87)(H,74,85)(H,75,81)(H,76,89)(H,77,91)(H3,69,71,90)/t43-,44+,48-,49-,50-,51+,56-,57-,58-,59+/m0/s1
• SMILES isoméricas: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN5C(=O)C=CC5=O
• CAS alternativo: 1438849-92-3
• PubChem CID: 89582456
• Peso molecular: 1341.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Dipeptides Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Benzyloxycarbonyls Amphetamines and derivatives Anilides N-arylamides N-acylpyrrolidines Maleimides N-substituted carboxylic acid imides N-acyl amines Thiazoles Tertiary carboxylic acid amides Pyrrolines Heteroaromatic compounds Dicarboximides Carbamate esters Ureas Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - Alpha-dipeptide - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Benzyloxycarbonyl - Amphetamine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Anilide - N-arylamide - N-acylpyrrolidine - Maleimide - Fatty acyl - Benzenoid - Carboxylic acid imide, n-substituted - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Carbamic acid ester - Thiazole - Tertiary carboxylic acid amide - Pyrroline - Pyrrolidine - Dicarboximide - Carboxylic acid imide - Azole - Urea - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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

• Solubilidade: DMSO : 100 mg/mL (74.53 mM; Need ultrasonic)
• Peso molecular: 1341.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 39
• Exact Mass: 1340.72 Da
• Monoisotopic Mass: 1340.72 Da
• Topological Polar Surface Area: 377.000 Ų
• Heavy Atom Count: 95
• Formal Charge: 0
• Complexity: 2580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1438849-92-3, the molecular formula is C68H100N12O14S, and the molecular weight is 1341.66 g/mol. InChIKey OUOWRIRIGRPGBR-WUDDPNKVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.