VcMMAE - ≥98% , CAS No.646502-53-6

CAS: 646502-53-6 Cat. No.: V125591 Summenformel: C₆₈H₁₀₅N₁₁O₁₅ Molekulargewicht: 1316.63 EG-Nummer: 809-635-5 PubChem CID: 46944733

GRADE & PURITY ≥98%

Synonyms

A14362 | Maleimidocaproyl-valine-citrulline-p-aminobenzyloxycarbonyl monomethylauristatin E | s6661 | VEDOTIN PARENT | MFCD25372036 | MC-Val-Cit-PAB-MMAE | VcMMAE | Vc-MMAE | AKOS037643764 | 026S2O80A8 | AC-32509 | MC-vc-PAB-MMAE | Q27231498 | UNII-026S2O

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

A14362 | Maleimidocaproyl-valine-citrulline-p-aminobenzyloxycarbonyl monomethylauristatin E | s6661 | VEDOTIN PARENT | MFCD25372036 | MC-Val-Cit-PAB-MMAE | VcMMAE | Vc-MMAE | AKOS037643764 | 026S2O80A8 | AC-32509 | MC-vc-PAB-MMAE | Q27231498 | UNII-026S2O

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

VcMMAE is an antibody-drug conjugate (ADC) with potent antitumor activity by using the anti-mitotic agent, monomethyl auristatin E (MMAE), linked via the lysosomally cleavable dipeptide, valine-citrulline (vc). Antibody-drug conjugates (A

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504770886
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770886
• Kanonisches Lächeln: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=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-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• InChIKey: NLMBVBUNULOTNS-HOKPPMCLSA-N
• INCHI: 1S/C68H105N11O15/c1-15-43(8)59(51(92-13)38-55(83)78-37-23-27-50(78)61(93-14)44(9)62(85)71-45(10)60(84)47-24-18-16-19-25-47)76(11)66(89)57(41(4)5)75-65(88)58(42(6)7)77(12)68(91)94-39-46-29-31-48(32-30-46)72-63(86)49(26-22-35-70-67(69)90)73-64(87)56(40(2)3)74-52(80)28-20-17-21-36-79-53(81)33-34-54(79)82/h16,18-19,24-25,29-34,40-45,49-51,56-61,84H,15,17,20-23,26-28,35-39H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,80)(H,75,88)(H3,69,70,90)/t43-,44+,45+,49-,50-,51+,56-,57-,58-,59-,60+,61+/m0/s1
• Isomere 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](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O
• PubChem CID: 46944733
• Molekulargewicht: 1316.63

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Phenylpropanes Anilides N-arylamides N-acylpyrrolidines Maleimides N-substituted carboxylic acid imides N-acyl amines Tertiary carboxylic acid amides Pyrrolines Dicarboximides Carbamate esters Ureas Secondary carboxylic acid amides Secondary alcohols Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• 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 - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Anilide - Phenylpropane - N-arylamide - N-acylpyrrolidine - Maleimide - Fatty acyl - Benzenoid - Carboxylic acid imide, n-substituted - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrroline - Pyrrolidine - Dicarboximide - Carboxylic acid imide - Urea - Secondary carboxylic acid amide - Secondary alcohol - 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 - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water, soluble in ethanol
• Molekulargewicht: 1316.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 39
• Exact Mass: 1315.78 Da
• Monoisotopic Mass: 1315.78 Da
• Topological Polar Surface Area: 347.000 Ų
• Heavy Atom Count: 94
• Formal Charge: 0
• Complexity: 2520.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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