JI-101 - Moligand™, ≥98% , Vascular endothelial growth factor receptor 2 inhibitor, CAS No.900573-88-8, Vascular endothelial growth factor receptor 2 inhibitor

CAS: 900573-88-8 Cat. No.: J647370 Formule: C₂₂H₂₀BrN₅O₂ Poids moléculaire: 466.3 PubChem CID: 11691242

GRADE & PURITY Moligand™, ≥98%

Synonyms

Q27272064 | Urea, N-(1-((2-amino-4-pyridinyl)methyl)-1H-indol-4-yl)-N'-(5-bromo-2-methoxyphenyl)- | 1-(1-((2-AMINOPYRIDIN-4-YL)METHYL)-1H-INDOL-4-YL)-3-(5-BROMO-2-METHOXYPHENYL)UREA | SCHEMBL5585996 | 1-(1-((2-aminopyridin-4-yl)methyl)-1H-indol-4-yl)-3-(5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

JI-101 is an orally available multi-kinase inhibitor of VEGFR2 , PDGFRβ and EphB4 with potent anti-cancer activity.

In Vitro

JI-101 is found to be stable in all preclinical and human liver microsomes. The % metabolized is ranged between 3.03-3.95 across the tested species liver microsomes. The % metabolized is relatively higher in mice liver microsomes followed by dog, human and rat liver microsomes. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

JI-101excreted through bile along with its mono- and di-hydroxy metabolites. Following oral administration, JI-101 is rapidly absorbed, reaching C max within 2 h. The t 1/2 of JI-101 with intravenous and oral route is found to be 1.75±0.79 and 2.66±0.13 h, respectively. The Cl and Vd by intravenous route for JI-101 are found to be 13.0±2.62 mL/min/kg and 2.11±1.42 L/kg, respectively. The tissue distribution of JI-101 is extensive with rapid and preferred uptake into lung tissue. Overall, the oral bioavailability of JI-101 is 55% and the primary route of elimination for JI-101 is feces . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:VEGFR2 PDGFRβ

Specifications

Synonymes

Q27272064 | Urea, N-(1-((2-amino-4-pyridinyl)methyl)-1H-indol-4-yl)-N'-(5-bromo-2-methoxyphenyl)- | 1-(1-((2-AMINOPYRIDIN-4-YL)METHYL)-1H-INDOL-4-YL)-3-(5-BROMO-2-METHOXYPHENYL)UREA | SCHEMBL5585996 | 1-(1-((2-aminopyridin-4-yl)methyl)-1H-indol-4-yl)-3-(5

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

JI-101 is an orally available multi-kinase inhibitor of VEGFR2 , PDGFRβ and EphB4 with potent anti-cancer activity.

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

Mécanisme d'action

Vascular endothelial growth factor receptor 2 inhibitor

Pureté

≥98%

Propriétés du produit

• ALogP: 3.4

Noms et identifiants

• Pubchem Sid: 528764983
• Sourires canoniques: COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
• IUPAC Name: 1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
• InChIKey: ZXBFYBLSJMEBEP-UHFFFAOYSA-N
• INCHI: 1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
• Isomères SMILES: COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
• CAS alternatif: 900573-88-8
• PubChem CID: 11691242
• Termes d'entrée MeSH: 1-(1-(2-amino-pyridin-4-ylmethyl)-1H-indol-4-yl)-3-(5-bromo-2-methoxyphenyl)urea;JI 101;JI-101;JI101 cpd
• Poids moléculaire: 466.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: N-alkylindoles Indoles Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aminopyridines and derivatives Bromobenzenes Substituted pyrroles Imidolactams Aryl bromides Heteroaromatic compounds Ureas Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Primary amines Organobromides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - N-alkylindole - Indole - Indole or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Aminopyridine - Alkyl aryl ether - Bromobenzene - Halobenzene - Imidolactam - Substituted pyrrole - Pyridine - Aryl bromide - Aryl halide - Heteroaromatic compound - Pyrrole - Urea - Organoheterocyclic compound - Azacycle - Ether - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

Propriétés chimiques et physiques

• Solubilité: DMSO : ≥ 100 mg/mL (214.44 mM)
• Poids moléculaire: 466.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 465.08 Da
• Monoisotopic Mass: 465.08 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 582.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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