Metapro , CAS No.431077-35-9

CAS: 431077-35-9 Cat. No.: M668988 Peso molecular: 424.5 PubChem CID: 6918653

Synonyms

PPI-2458 | Metapro | UNII-NA0Y2SRR29 | PPI 2458 | NA0Y2SRR29 | Carbamic acid, ((1R)-1-(aminocarbonyl)-2-methylpropyl)-, (3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)oct-6-yl ester | (3R,4S,5S,6R)-5-methoxy-4-(

Storage

Room temperature

Specifications

Sinónimos

PPI-2458 | Metapro | UNII-NA0Y2SRR29 | PPI 2458 | NA0Y2SRR29 | Carbamic acid, ((1R)-1-(aminocarbonyl)-2-methylpropyl)-, (3R, 4S, 5S, 6R)-5-methoxy-4-((2R, 3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl)-1-oxaspiro(2.5)oct-6-yl ester | (3R, 4S, 5S, 6R)-5-methoxy-4-(

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Propiedades del producto

• ALogP: 2.4

Nombres e identificadores

• Sonrisas canónicas: CC(C)C(C(=O)N)NC(=O)OC1CCC2(CO2)C(C1OC)C3(C(O3)CC=C(C)C)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] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
• InChIKey: QBDVVYNLLXGUGN-XGTBZJOHSA-N
• INCHI: 1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1
• Isómeros SMILES: CC(C)[C@H](C(=O)N)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@@]3([C@H](O3)CC=C(C)C)C
• PubChem CID: 6918653
• Peso molecular: 424.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Fatty amides Carbamate esters Primary carboxylic acid amides Organic carbonic acids and derivatives Oxacyclic compounds Epoxides Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Valine or derivatives - Fatty amide - Fatty acyl - Carbamic acid ester - Carboxamide group - Carbonic acid derivative - Primary carboxylic acid amide - Dialkyl ether - Oxirane - Ether - Organoheterocyclic compound - Oxacycle - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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 (1 Activities)

Discover Target: METAP2

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

METAP2 Tchem Methionine aminopeptidase 2 (1512 Activities)

Discover Target: METAP2

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Homo sapiens (32628 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 424.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 424.257 Da
• Monoisotopic Mass: 424.257 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 706.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

Referencias

1. Chunmiao Bo, Xuyan Quan, Yan Li, Weilong Zhao, Shengwei Guo.  (2025)  Polyvinylcaprolactam Functional Carbon Dots on Silica as Green Stationary Phase for Per Aqueous Liquid Chromatography.  Separation Science Plus,  8  (9): (e70121).  [PMID:] [10.1002/sscp.70121]