Val-Cit-PAB-MMAE

Basic Information

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CAS Number

644981-35-1

Molecular Formula

C58H94N10O12

Molecular Weight

1123.43 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C(=O)OCc1ccc(cc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CCCNC(=O)N)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@@H]([C@H](c1ccccc1)O)C)C)OC)OC)C

InChI

InChI=1S/C58H94N10O12/c1-15-36(8)49(44(78-13)31-45(69)68-30-20-24-43(68)51(79-14)37(9)52(71)62-38(10)50(70)40-21-17-16-18-22-40)66(11)56(75)47(34(4)5)65-55(74)48(35(6)7)67(12)58(77)80-32-39-25-27-41(28-26-39)63-53(72)42(23-19-29-61-57(60)76)64-54(73)46(59)33(2)3/h16-18,21-22,25-28,33-38,42-44,46-51,70H,15,19-20,23-24,29-32,59H2,1-14H3,(H,62,71)(H,63,72)(H,64,73)(H,65,74)(H3,60,61,76)/t36-,37+,38+,42-,43-,44+,46-,47-,48-,49-,50+,51+/m0/s1

InChIKey

WZEAGSMYTVSXQA-XZZQEHRXSA-N

LogP

4.434100000000014

Topological Polar Surface Area

306.39000000000004 Å²

Hydrogen Bond Donor/Acceptor

10 / 22

Complexity

1980

Synonyms & References

English

Val-Cit-PAB-MMAE
(2R,3R)-N-[(alphaR,betaS)-alpha-Methyl-beta-hydroxyphenethyl]-2-methyl-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4-[methyl[N-[[4-[(Val-Cit-)amino]benzyloxy]carbonyl]-N-methyl-Val-Val-]amino]-5-methylheptanoyl]pyrrolidine-2-yl]-3-methoxypropionamide

MDL Number

MFCD30377205

FAQ

What regulatory guidelines apply to Val-Cit-PAB-MMAE (CAS: 644981-35-1)?

Val-Cit-PAB-MMAE (CAS: 644981-35-1) falls under the scope of the REACH regulations in the European Union, requiring manufacturers and importers to register substances with the European Chemicals Agency. In the United States, it is regulated by the FDA and EPA under the Toxic Substances Control Act (TSCA). It is also classified according to the Globally Harmonized System (GHS) as a hazardous chemical, requiring appropriate safety data sheets (SDS) and labeling.

Are there alternatives to Val-Cit-PAB-MMAE (CAS: 644981-35-1) in synthesis?

There are several alternatives to Val-Cit-PAB-MMAE (CAS: 644981-35-1) in synthesis, including the use of other monoepothilones or modifications of the existing structure. Common substitutes include other MMAE derivatives, such as monomethylauristatin E (MMAE) itself, or related epothilones that offer similar cell cycle arrest properties in cancer therapy.

What is the market or research trend for Val-Cit-PAB-MMAE (CAS: 644981-35-1)?

Val-Cit-PAB-MMAE (CAS: 644981-35-1) is primarily used in research for its anti-cancer properties. Recent market trends indicate a growing interest in its application in combination therapies, as well as in the development of novel delivery systems to enhance its therapeutic efficacy. Research is also focusing on understanding its mechanism of action and optimizing its chemical structure for improved potency and reduced toxicity.

How should waste containing Val-Cit-PAB-MMAE (CAS: 644981-35-1) be handled?

Waste containing Val-Cit-PAB-MMAE (CAS: 644981-35-1) should be collected in appropriate, leak-proof containers and stored in a secure, designated area. It should be treated as a hazardous material and disposed of through a professional waste disposal service that complies with local and national regulations. Environmental protection measures include neutralization of the waste to reduce toxicity and proper incineration or other safe disposal methods to prevent environmental contamination.