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 Molecular Weight: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Vascular endothelial growth factor receptor 2 inhibitor

Purity

≥98%

Product Properties

• ALogP: 3.4

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
• Alternate CAS: 900573-88-8
• PubChem CID: 11691242
• MeSH Entry Terms: 1-(1-(2-amino-pyridin-4-ylmethyl)-1H-indol-4-yl)-3-(5-bromo-2-methoxyphenyl)urea;JI 101;JI-101;JI101 cpd
• Molecular Weight: 466.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Solubility: DMSO : ≥ 100 mg/mL (214.44 mM)
• Molecular Weight: 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