AC 710 - Moligand™, ≥98% , Inhibitor of colony stimulating factor 1 receptor;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of platelet derived growth factor receptor alpha;Inhibitor, Inhibitor of colony stimulating factor 1 receptor;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of platelet derived growth factor receptor alpha;Inhibitor of platelet derived growth

CAS: 1351522-04-7 Cat. No.: A287514 Fórmula: C₃₁H₄₂N₆O₄ Peso molecular: 562.7

GRAU & PUREZA Moligand™, ≥98%

Synonyms

N-[4-[[[[5-(1,1-Dimethethylethyl)-3-isoxazolyl]amino]carbonyl]amino]phenyl]-5-[(1-ethyl-2,2,6,6-tetramethyl-4-piperidinyl)oxy]-2-pyridinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

N-[4-[[[[5-(1,1-Dimethethylethyl)-3-isoxazolyl]amino]carbonyl]amino]phenyl]-5-[(1-ethyl-2,2,6,6-tetramethyl-4-piperidinyl)oxy]-2-pyridinecarboxamide

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

Potent PDGFR family inhibitor (IC50values are 1.2, 2, 7.7 and 10.5 nM for KIT, FLT3, PDGFRβand CSF1R respectively; Kd= 1.3 nM for PDGFRα). Exhibits >30-fold selectivity over a panel of other kinases and exhibits no activity against cytochrome P450. Causes

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 colony stimulating factor 1 receptor;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;Inhibitor of platelet derived growth factor receptor alpha;Inhibitor of platelet derived growth

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

528763018

Sorrisos canónicos

CCN1C(CC(CC1(C)C)OC2=CN=C(C=C2)C(=O)NC3=CC=C(C=C3)NC(=O)NC4=NOC(=C4)C(C)(C)C)(C)C

IUPAC Name

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl)oxypyridine-2-carboxamide

InChIKey

JVCWPUFNLFSKFS-UHFFFAOYSA-N

INCHI

1S/C31H42N6O4/c1-9-37-30(5,6)17-23(18-31(37,7)8)40-22-14-15-24(32-19-22)27(38)33-20-10-12-21(13-11-20)34-28(39)35-26-16-25(41-36-26)29(2,3)4/h10-16,19,23H,9,17-18H2,1-8H3,(H,33,38)(H2,34,35,36,39)

SMILES isoméricas

CCN1C(CC(CC1(C)C)OC2=CN=C(C=C2)C(=O)NC3=CC=C(C=C3)NC(=O)NC4=NOC(=C4)C(C)(C)C)(C)C

Peso molecular

562.7

Reaxy-Rn

22110626

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22110626&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: N-phenylureas Pyridinecarboxamides 2-heteroaryl carboxamides Alkyl aryl ethers Imidolactams Piperidines Heteroaromatic compounds Isoxazoles Trialkylamines Secondary carboxylic acid amides Ureas Amino acids and derivatives Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - N-phenylurea - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Alkyl aryl ether - Pyridine - Imidolactam - Piperidine - Azole - Heteroaromatic compound - Isoxazole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Urea - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Alvos associados (humanos)

CSF1R Tclin Macrophage colony-stimulating factor 1 receptor (3 Activities)

Discover Target: CSF1R

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

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (3 Activities)

Discover Target: FLT3

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

PDGFRA Tclin Platelet-derived growth factor receptor alpha (3 Activities)

Discover Target: PDGFRA

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

PDGFRB Tclin Platelet-derived growth factor receptor beta (2 Activities)

Discover Target: PDGFRB

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

KIT Tclin Mast/stem cell growth factor receptor Kit (3 Activities)

Discover Target: KIT

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

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

MV4-11 (7307 Activities)

Explore this target

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

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

Csf1r Macrophage colony-stimulating factor 1 receptor (491 Activities)

Discover Target: Csf1r

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: Solvent:DMSO, Max Conc. mg/mL: 11.25, Max Conc. mM: 20
• Peso molecular: 562.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 562.327 Da
• Monoisotopic Mass: 562.327 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 880.000
• 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