X-82 (Vorolanib) - Moligand™, ≥98% , CAS No.1013920-15-4

CAS: 1013920-15-4 Cat. No.: X413657 Fórmula: C₂₃H₂₆FN₅O₃ Peso molecular: 439.4 PubChem CID: 59215954

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-109019 | s6843 | Vorolanib [INN] | UNII-YP8G3I74EL | Vorolanib | (S,Z)-N-(1-(Dimethylcarbamoyl)pyrrolidin-3-yl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide | EYP-1901 | SCHEMBL2439528 | Q27294638 | 1H-Pyrrole-3-car

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

X-82 (Vorolanib) X-82 (Vorolanib, CM082) is an oral, multikinase, dual inhibitor of vascular endothelial growth factor receptor (VEGFR) and platelet-derived growth factor receptor (PDGFR) with antiangiogenic and antineoplastic activities.

Targets

VEGFR ; PDGFR

Specifications

Sinónimos

HY-109019 | s6843 | Vorolanib [INN] | UNII-YP8G3I74EL | Vorolanib | (S,Z)-N-(1-(Dimethylcarbamoyl)pyrrolidin-3-yl)-5-((5-fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide | EYP-1901 | SCHEMBL2439528 | Q27294638 | 1H-Pyrrole-3-car

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

X-82 (Vorolanib, CM082) is an oral, multikinase, dual inhibitor of vascular endothelial growth factor receptor (VEGFR) and platelet-derived growth factor receptor (PDGFR) with antiangiogenic and antineoplastic activities.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Propiedades del producto

ALogP

1.671

Recuento HBD

3

Enlace rotable

3

Nombres e identificadores

Pubchem Sid

504771727

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771727

Sonrisas canónicas

CC1=C(NC(=C1C(=O)NC2CCN(C2)C(=O)N(C)C)C)C=C3C4=C(C=CC(=C4)F)NC3=O

IUPAC Name

N-[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

InChIKey

KMIOJWCYOHBUJS-HAKPAVFJSA-N

INCHI

1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1

Isómeros SMILES

CC1=C(NC(=C1C(=O)N[C@H]2CCN(C2)C(=O)N(C)C)C)/C=C\3/C4=C(C=CC(=C4)F)NC3=O

PubChem CID

59215954

Peso molecular

439.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Pyrrolidinecarboxamides Pyrrole carboxamides Substituted pyrroles Aryl fluorides Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Tertiary amines Secondary carboxylic acid amides Amino acids and derivatives Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-1-carboxamide - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrolidine - Heteroaromatic compound - Vinylogous amide - Pyrrole - Tertiary amine - Secondary carboxylic acid amide - Urea - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 89 mg/mL (202.54 mM); Ethanol: 5 mg/mL (11.37 mM); Water: ˂1 mg/mL
• DMSO (mg/ml) Solubilidad máxima: 89
• DMSO (mM) Solubilidad máxima: 202.548930359581
• Agua (mg/ml) Solubilidad máxima: ˂1
• Peso molecular: 439.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 439.202 Da
• Monoisotopic Mass: 439.202 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 803.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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