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

CAS: 1013920-15-4 Cat. No.: X413657 Formule: C₂₃H₂₆FN₅O₃ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Propriétés du produit

• ALogP: 1.671
• Nombre de HBD: 3
• Liaison rotative: 3

Noms et identifiants

• Pubchem Sid: 504771727
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771727
• Sourires canoniques: 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
• Isomères 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
• Poids moléculaire: 439.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: 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) Solubilité maximale: 89
• DMSO (mM) Solubilité maximale: 202.548930359581
• Eau (mg/mL) Solubilité maximale: ˂1
• Poids moléculaire: 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