Roblitinib (FGF401) - Moligand™, ≥98% , Inhibitor of fibroblast growth factor receptor 4, CAS No.1708971-55-4, Inhibitor of fibroblast growth factor receptor 4

CAS: 1708971-55-4 Cat. No.: R414051 Fórmula: C₂₅H₃₀N₈O₄ Peso molecular: 506.56 PubChem CID: 118036971

GRAU & PUREZA Moligand™, ≥98%

Synonyms

A903440 | CCG-269725 | BDBM209325 | FGF 401 | N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-formyl-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide | N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-formyl-6-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

FGF401 is an inhibitor of human fibroblast growth factor receptor 4 (FGFR4), with potential antineoplastic activity. Upon administration, FGF401 binds to and inhibits the activity of FGFR4, which leads to an inhibition of tumor cell proliferation in FGFR4-overexpressing cells. FGFR4 is a receptor tyrosine kinase upregulated in certain tumor cells and involved in tumor cell proliferation, differentiation, angiogenesis, and survival.

Information

Roblitinib (FGF401) Roblitinib (FGF401) is an FGFR4 -selective inhibitor with an IC50 of 1.1 nM. It binds in a reversible covalent manner to the FGFR4 kinase domain and shows at least 1,000 fold selectivity against of panel of 65 kinases in biochemical assays.

Targets

FGFR4 (Cell-free assay) 1.1 nM

In vitro

Roblitinib (FGF401) binds in a reversible covalent manner to the FGFR4 kinase domain and it inhibits FGFR4 with an IC50 of 1.1 nM. In biochemical assays, it shows at least 1,000 fold selectivity against of panel of 65 kinases and in a kinome wide scan, consisting of 456 kinases, FGFR4 was the only target of NVP-FGF401. FGF401 inhibits growth of HCC and gastric cancer cell lines expressing FG19, FGFR4 and βklotho.

In vivo

In xenograft animal models NVP-FGF401 showed a consistent pharmacokinetic/pharmacodynamic (PK/PD) relationship with phospho-FGFR4 over total FGFR4 (p/tFGFR4) levels in tumor robustly inhibited in a dose dependent manner. It has good oral PK properties and remarkable anti-tumor activity in mice bearing HCC tumor xenografts and PDX models that are positive for FGF19, FGFR4 and KLB.

Especificações

Sinónimos

A903440 | CCG-269725 | BDBM209325 | FGF 401 | N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-formyl-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide | N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-formyl-6-

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

Roblitinib (FGF401) is an FGFR4-selective inhibitor with an IC50 of 1.1 nM. It binds in a reversible covalent manner to the FGFR4 kinase domain and shows at least 1,000 fold selectivity against of panel of 65 kinases in biochemical assays.FGF-401 is a FGF

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of fibroblast growth factor receptor 4

Pureza

≥98%

Propriedades do produto

ALogP

0.939

Contagem HBD

2

Ligação rotativa

8

Nomes e identificadores

Pubchem Sid

504772848

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772848

Sorrisos canónicos

CN1CCN(C(=O)C1)CC2=C(N=C3C(=C2)CCCN3C(=O)NC4=NC=C(C(=C4)NCCOC)C#N)C=O

IUPAC Name

N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

InChIKey

BHKDKKZMPODMIQ-UHFFFAOYSA-N

INCHI

1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)

SMILES isoméricas

CN1CCN(C(=O)C1)CC2=C(N=C3C(=C2)CCCN3C(=O)NC4=NC=C(C(=C4)NCCOC)C#N)C=O

PubChem CID

118036971

Peso molecular

506.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Alpha amino acids and derivatives Pyridine carboxaldehydes 3-pyridinecarbonitriles Secondary alkylarylamines N-methylpiperazines Aryl-aldehydes Aminopyridines and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Trialkylamines Lactams Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Alpha-amino acid or derivatives - 3-pyridinecarbonitrile - 2-pyridine carboxaldehyde - N-alkylpiperazine - N-methylpiperazine - Aryl-aldehyde - Secondary aliphatic/aromatic amine - Aminopyridine - Imidolactam - Pyridine - Piperazine - 1,4-diazinane - Heteroaromatic compound - Tertiary carboxylic acid amide - Urea - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Nitrile - Carbonitrile - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aldehyde - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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

Alvos associados (humanos)

FGFR4 Tclin Fibroblast growth factor receptor 4 (5 Activities)

Discover Target: FGFR4

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

FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)

Discover Target: FGFR2

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

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

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

Huh-7 (12904 Activities)

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

MDA-MB-453 (1139 Activities)

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

SK-HEP1 (1155 Activities)

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

U2OS (164939 Activities)

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

NCI-H1299 (3248 Activities)

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NCI-H1581 (382 Activities)

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HEK-293T (167025 Activities)

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Hep 3B2 (2332 Activities)

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

Alvos associados (não humanos)

Fgfr4 Fibroblast growth factor receptor 4 (138 Activities)

Discover Target: Fgfr4

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

BaF3 (4657 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 6 mg/mL (11.84 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 5
• DMSO (mM) Solubilidade máxima: 9.87049905243209
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 506.600 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 506.239 Da
• Monoisotopic Mass: 506.239 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 865.000
• 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