Methylstat - Moligand™, ≥95% , CAS No.1310877-95-2

CAS: 1310877-95-2 Cat. No.: M275959 Molecular Weight: 505.56

GRADE & PURITY Moligand™, ≥95%

Synonyms

methyl (E)-4-[hydroxy-[4-[[4-(naphthalen-1-ylcarbamoyloxymethyl)phenyl]methylamino]butyl]amino]-4-oxobut-2-enoate | Methylstat, >=98% (HPLC) | METHYLSTAT | MS-29394 | AKOS030260396 | SCHEMBL14981874 | HY-15221 | CHEBI:95078 | (2E)-4-[Hydroxy[4-[[[4-[[[(1-

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

methyl (E)-4-[hydroxy-[4-[[4-(naphthalen-1-ylcarbamoyloxymethyl)phenyl]methylamino]butyl]amino]-4-oxobut-2-enoate | Methylstat, >=98% (HPLC) | METHYLSTAT | MS-29394 | AKOS030260396 | SCHEMBL14981874 | HY-15221 | CHEBI:95078 | (2E)-4-[Hydroxy[4-[[[4-[[[(1-

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Selective Jumonji C domain-containing histone demethylase inhibitor. Anticancer agent, inhibits esophageal carcinoma cell growth (GI 50 = 5.1 μM). Cell-permeable. Active in vivo and in vitro .

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC(=O)N(CCCCNCC1=CC=C(C=C1)COC(=O)NC2=CC=CC3=CC=CC=C32)O
• IUPAC Name: methyl (E)-4-[hydroxy-[4-[[4-(naphthalen-1-ylcarbamoyloxymethyl)phenyl]methylamino]butyl]amino]-4-oxobut-2-enoate
• InChIKey: MUJOCHRZXRZONW-FOCLMDBBSA-N
• INCHI: 1S/C28H31N3O6/c1-36-27(33)16-15-26(32)31(35)18-5-4-17-29-19-21-11-13-22(14-12-21)20-37-28(34)30-25-10-6-8-23-7-2-3-9-24(23)25/h2-3,6-16,29,35H,4-5,17-20H2,1H3,(H,30,34)/b16-15+
• Isomeric SMILES: COC(=O)/C=C/C(=O)N(CCCCNCC1=CC=C(C=C1)COC(=O)NC2=CC=CC3=CC=CC=C32)O
• WGK Germany: 3
• Molecular Weight: 505.56
• Reaxy-Rn: 28381058
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28381058&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzyloxycarbonyls Phenylmethylamines Benzylamines Fatty acid esters Aralkylamines Methyl esters Enoate esters Carbamate esters Hydroxamic acids Monocarboxylic acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzyloxycarbonyl - Naphthalene - Benzylamine - Phenylmethylamine - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carbamic acid ester - Amino acid or derivatives - Carboxylic acid ester - Hydroxamic acid - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM
• Sensitivity: light sensitive
• Molecular Weight: 505.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 505.221 Da
• Monoisotopic Mass: 505.221 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 752.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1