beloranib - Moligand™ , Methionine aminopeptidase 2 inhibitor, CAS No.251111-30-5, Methionine aminopeptidase 2 inhibitor

CAS: 251111-30-5 Cat. No.: B607980 Peso molecular: 499.6 PubChem CID: 6918502

GRADE & PURITY Moligand™

Synonyms

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-dimethylaminoethoxy)phenyl]prop-2-enoate | Beloranib [INN] | BELORANIB [WHO-DD] | 4-Bromoguaiacol, methyl ether | GTPL8445 | SCHEMBL1464

Storage

Room temperature

Specifications

Sinónimos

[(3R, 4S, 5S, 6R)-5-methoxy-4-[(2R, 3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-dimethylaminoethoxy)phenyl]prop-2-enoate | Beloranib [INN] | BELORANIB [WHO-DD] | 4-Bromoguaiacol, methyl ether | GTPL8445 | SCHEMBL1464

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Methionine aminopeptidase 2 inhibitor

Propiedades del producto

• ALogP: 4.4

Nombres e identificadores

• Sonrisas canónicas: CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC4=CC=C(C=C4)OCCN(C)C)OC)C
• IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
• InChIKey: ZEZFKUBILQRZCK-MJSCXXSSSA-N
• INCHI: 1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1
• Isómeros SMILES: CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C4=CC=C(C=C4)OCCN(C)C)OC)C
• CAS alternativo: 251111-30-5,609845-93-4
• PubChem CID: 6918502
• Términos de entrada MeSH: (3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl)-1-oxaspiro(2.5)oct-6-yl (2E)-3-(4-(2-(dimethylamino)ethoxy)phenyl)acrylate;beloranib;CKD-732;CKD732;O-(4-dimethylaminoethoxycinnamoyl)fumagillol
• Peso molecular: 499.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Phenoxy compounds Phenol ethers Fatty acid esters Alkyl aryl ethers Enoate esters Trialkylamines Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid ester - Phenoxy compound - Phenol ether - Styrene - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Dialkyl ether - Ether - Oxirane - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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

Objetivos asociados (humanos)

METAP2 Tchem Methionine aminopeptidase 2 (0 Activities)

Discover Target: METAP2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Peso molecular: 499.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 499.293 Da
• Monoisotopic Mass: 499.293 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 815.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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