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

CAS: 1438849-92-3 Cat. No.: M650799 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

Descripción general

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

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y 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.

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

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

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: 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
    • Clase Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: 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