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

CAS: 251111-30-5 Cat. No.: B607980 분자식: C₂₉H₄₁NO₆ 분자량: 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

동의어

[(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

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Methionine aminopeptidase 2 inhibitor

제품 특성

• ALogP: 4.4

이름과 식별자

• 정식 스마일: 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
• 이성체 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
• 대체 CAS: 251111-30-5,609845-93-4
• PubChem CID: 6918502
• MeSH 용어: (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
• 분자량: 499.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 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
• 설명: 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

관련 대상(인간)

METAP2 Tchem Methionine aminopeptidase 2 (0 Activities)

Discover Target: METAP2

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

화학 및 물리적 특성

• 분자량: 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