MMAD - Moligand™, ≥95% , CAS No.203849-91-6

CAS: 203849-91-6 Cat. No.: M125063 分子式: C₄₁H₆₆N₆O₆S 分子量: 771.06 PubChem CID: 10723894

グレード＆純度 Moligand™, ≥95%

Synonyms

Monomethylauristatin D | Monomethyl Dolastatin 10 | Demethyldolastatin 10

Storage

20℃で保存、アルゴン充填

Shipped In

アイスチェスト＋アイスパッド

概要

強力なチューブリン阻害剤であるモノメチルアウリスタチンD（MMAD）は、毒素ペイロードと抗体薬物複合体である。

仕様

同義語

Monomethylauristatin D | Monomethyl Dolastatin 10 | Demethyldolastatin 10

仕様と純度

Moligand™, ≥95%

生化学的・生理学的メカニズム

比較のために、ADC A1 -mc-MMADおよび/またはA1 -vc-MMADを用いた。リンカーペイロードであるmc-MMAD（6-maleimidocaproyl-monomethylauristatin-D）は、A1抗5T4モノクローナル抗体にシステイン残基を介して、約0.5%の割合で結合した。

保管条件

20℃で保存、アルゴン充填

入荷

アイスチェスト＋アイスパッド

等級

Moligand™

純度

≥95%

名前と識別子

パブケム・シド

528770319

カノニカル・スマイル

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)C)NC

IUPAC Name

(2S)-N-[(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]-3-methyl-2-(methylamino)butanamide

InChIKey

BLUGYPPOFIHFJS-UUFHNPECSA-N

INCHI

1S/C41H66N6O6S/c1-12-27(6)36(46(9)41(51)35(26(4)5)45-39(50)34(42-8)25(2)3)32(52-10)24-33(48)47-21-16-19-31(47)37(53-11)28(7)38(49)44-30(40-43-20-22-54-40)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,25-28,30-32,34-37,42H,12,16,19,21,23-24H2,1-11H3,(H,44,49)(H,45,50)/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1

異性体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@H](C(C)C)NC

PubChem CID

10723894

分子量

771.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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 Amphetamines and derivatives N-acylpyrrolidines N-acyl amines Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Dialkyl ethers Dialkylamines Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-acylpyrrolidine - N-acyl-amine - Fatty amide - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Pyrrolidine - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Ether - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: 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

関連ターゲット（人間）

BT-474 (2113 Activities)

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MDA-MB-361 (612 Activities)

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NCI-N87 (850 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: 25℃: DMSO
• 分子量: 771.100 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 21
• Exact Mass: 770.476 Da
• Monoisotopic Mass: 770.476 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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