Acrizanib - ≥99% , CAS No.1229453-99-9

CAS: 1229453-99-9 Cat. No.: A651727 分子式: C₂₀H₁₈F₃N₇O₂ 分子量: 445.40 PubChem CID: 59394698

GRADE & PURITY ≥99%

Synonyms

5-((6-((Methylamino)methyl)pyrimidin-4-yl)oxy)-N-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-1H-indole-1-carboxamide | Acrizanib (LHA510) | HY-109020 | SCHEMBL2498599 | ZB1557 | A927999 | Acrizanib [INN] | 1H-Indole-1-carboxamide, 5-((6-((methylamino)m

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Acrizanib (LHA510) is a VEGFR-2 inhibitor, with an IC 50 of 17.4 nM for BaF3-VEGFR-2

In Vitro

Acrizanib is a VEGFR-2 inhibitor, with an IC 50 of 17.4 nM for BaF3-KDR. Acrizanib (compound 35) exhibits ≤10% remaining kinase activity against only 13 wild type kinases: CSF1R, Kit, PDGFRα, PDGFRβ, VEGFR1, VEGFR2, VEGFR3, Fms (soluble VEGFR1), DDR1, DDR2, TIE1, and ABL1 (nonphosphorylated). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Rat ocular PK studies with Acrizanib shows a distinctly different profile from that observed with compound 25. While prolonged exposure is once again evident in the PEC, the AUC ratio to the level of Acrizanib in plasma is markedly increased (>21000-fold higher exposure in the PEC than plasma on day 11). Furthermore, unlike 25, Acrizanib also afford much improved retina to plasma AUC exposure ratio after 10 days of dosing (598× for Acrizanib vs 0.8× for 25) . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:VEGFR-2 17.4 nM (IC 50 )

Specifications

同義語

5-((6-((Methylamino)methyl)pyrimidin-4-yl)oxy)-N-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-1H-indole-1-carboxamide | Acrizanib (LHA510) | HY-109020 | SCHEMBL2498599 | ZB1557 | A927999 | Acrizanib [INN] | 1H-Indole-1-carboxamide, 5-((6-((methylamino)m

仕様と純度

≥99%

生化学的・生理学的メカニズム

Acrizanib (LHA510) is a VEGFR-2 inhibitor, with an IC 50 of 17.4 nM for BaF3-VEGFR-2.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

カノニカル・スマイル

CNCC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(C=C3)C(=O)NC4=NN(C(=C4)C(F)(F)F)C

IUPAC Name

5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide

InChIKey

XPIHPLVWOUDMPF-UHFFFAOYSA-N

INCHI

1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)

異性体SMILES

CNCC1=CC(=NC=N1)OC2=CC3=C(C=C2)N(C=C3)C(=O)NC4=NN(C(=C4)C(F)(F)F)C

代替CAS番号

1229453-99-9

PubChem CID

59394698

MeSH用語

acrizanib;LHA510;N-(1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-((6-((methylamino)methyl)pyrimidin-4-yl)oxy)-1H-indole-1-carboxamide

分子量

445.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Diarylethers Indoles Pyrrole carboxamides Phenol ethers Aralkylamines Pyrimidines and pyrimidine derivatives Imidolactams Substituted pyrroles Pyrazoles Heteroaromatic compounds Ureas Dialkylamines Azacyclic compounds Organofluorides Organic oxides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Diaryl ether - Indole - Phenol ether - Pyrrole-1-carboxamide - Pyrrole-1-carboxylic acid or derivatives - Aralkylamine - Pyrimidine - Substituted pyrrole - Benzenoid - Imidolactam - Pyrrole - Azole - Heteroaromatic compound - Pyrazole - Urea - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Alkyl fluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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

関連ターゲット（人間）

KDR Tclin Vascular endothelial growth factor receptor 2 (1 Activities)

Discover Target: KDR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)

Discover Target: PDGFRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FLT1 Tclin Vascular endothelial growth factor receptor 1 (6262 Activities)

Discover Target: FLT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FLT4 Tclin Vascular endothelial growth factor receptor 3 (3216 Activities)

Discover Target: FLT4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDGFRA Tclin Platelet-derived growth factor receptor alpha (5682 Activities)

Discover Target: PDGFRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)

Discover Target: CSF1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TIE1 Tchem Tyrosine-protein kinase receptor Tie-1 (296 Activities)

Discover Target: TIE1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)

Discover Target: DDR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DDR2 Tchem Discoidin domain-containing receptor 2 (2199 Activities)

Discover Target: DDR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cynomolgus monkey (4946 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 41.67 mg/mL (93.56 mM; Need ultrasonic)
• 分子量: 445.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 445.147 Da
• Monoisotopic Mass: 445.147 Da
• Topological Polar Surface Area: 98.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 655.000
• 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