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

CAS: 203849-91-6 Cat. No.: M125063 분자식: C₄₁H₆₆N₆O₆S 분자량: 771.06 PubChem CID: 10723894

등급 & 순도 Moligand™, ≥95%

Synonyms

Monomethylauristatin D | Monomethyl Dolastatin 10 | Demethyldolastatin 10

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

Monomethyl auristatin D (MMAD), a potent tubulin inhibitor, is a toxin payload and antibody drug conjugate.

사양

동의어

Monomethylauristatin D | Monomethyl Dolastatin 10 | Demethyldolastatin 10

사양 및 순도

Moligand™, ≥95%

생화학 및 생리적 메커니즘

For comparison purposes, the ADC A1 -mc-MMAD and/or A1 -vc-MMAD were used. The linker payload, mc-MMAD (6-maleimidocaproyl-monomethylauristatin-D) was conjugated to the A1 anti-5T4 monoclonal antibody through a cysteine residue at a ratio of approximately

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥95%

이름과 식별자

Pubchem Sid

528770319

정식 스마일

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

이성체 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

분자량

771.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

관련 대상(인간)

BT-474 (2113 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-361 (612 Activities)

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NCI-N87 (850 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: 25℃: DMSO
• 분자량: 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