X-82 (Vorolanib) - Moligand™, 10mM in DMSO , CAS No.1013920-15-4

CAS: 1013920-15-4 Cat. No.: X420314 Summenformel: C₂₃H₂₆FN₅O₃ Molekulargewicht: 439.4 PubChem CID: 59215954

GRADE & PURITY Moligand™, 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

Moligand™, 10mM in DMSO

Biochemische und physiologische Mechanismen

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.

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Produkteigenschaften

ALogP

1.671

HBD-Zahl

3

Rotationsfähige Bindung

3

Namen und Kennungen

Pubchem Sid

528768489

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

439.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 89
• DMSO (mM) Maximale Löslichkeit: 202.548930359581
• Wasser (mg/ml) Maximale Löslichkeit: ˂1
• Molekulargewicht: 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