ONO-4059 analogue - ≥98% , CAS No.1351635-67-0

CAS: 1351635-67-0 Cat. No.: O413862 Formule: C₂₅H₂₄N₆O₃ Poids moléculaire: 456.5 PubChem CID: 89455219

QUALITÉ & PURETÉ ≥98%

Synonyms

ONO-WG-307(S)-9-(1-acryloylpiperidin-3-yl)-6-amino-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

ONO-4059 analogue ONO-4059 analogue (ONO-WG-307) is an analogue of ONO-4059, which is a highly potent and selective oral BTK inhibitor with IC50 of 23.9 nM. Phase 1.

Targets

BTK 23.9 nM

In vitro

In TMD-8 cells, ONO-4059 inhibits cell growth with IC50 of 3.59 nM, and induces cell apoptosis. The combination of of ONO-4059 with doxorubicin, etoposide, vincristine or dexamethasone causes the increased apoptosis ratio.

Spécifications

Synonymes

ONO-WG-307(S)-9-(1-acryloylpiperidin-3-yl)-6-amino-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

ONO-4059 analogue (ONO-WG-307) is an analogue of ONO-4059, which is a highly potent and selective oral BTK inhibitor with IC50 of 23.9 nM. Phase 1.

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.

Pureté

≥98%

Propriétés du produit

ALogP

3.38

Nombre de HBD

1

Liaison rotative

5

Noms et identifiants

Pubchem Sid

528766477

Sourires canoniques

C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N

IUPAC Name

6-amino-7-(4-phenoxyphenyl)-9-[(3S)-1-prop-2-enoylpiperidin-3-yl]purin-8-one

InChIKey

KSUDUUBCXJUFRL-SFHVURJKSA-N

INCHI

1S/C25H24N6O3/c1-2-21(32)29-14-6-7-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1

Isomères SMILES

C=CC(=O)N1CCC[C@@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)N

PubChem CID

89455219

Poids moléculaire

456.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenylimidazoles 6-aminopurines Purinones N-acylpiperidines Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Acrylic acids and derivatives Ureas Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - 1-phenylimidazole - Purinone - 6-aminopurine - N-acyl-piperidine - Purine - Imidazopyrimidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Imidolactam - Piperidine - Pyrimidine - N-substituted imidazole - Imidazole - Tertiary carboxylic acid amide - Acrylic acid or derivatives - Heteroaromatic compound - Azole - Amino acid or derivatives - Carboxamide group - Urea - Organoheterocyclic compound - Ether - Azacycle - Carboxylic acid derivative - Primary amine - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Cibles associées (humaines)

CSK Tchem Tyrosine-protein kinase CSK (1 Activities)

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

EGFR Tclin Epidermal growth factor receptor (1 Activities)

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PTK6 Tchem Protein-tyrosine kinase 6 (1 Activities)

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

SRC Tclin Proto-oncogene tyrosine-protein kinase Src (1 Activities)

Discover Target: SRC

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

YES1 Tclin Tyrosine-protein kinase Yes (1 Activities)

Discover Target: YES1

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

FYN Tclin Tyrosine-protein kinase Fyn (1 Activities)

Discover Target: FYN

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

TEC Tchem Tyrosine-protein kinase Tec (1 Activities)

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

RIPK2 Tchem Receptor-interacting serine/threonine-protein kinase 2 (1 Activities)

Discover Target: RIPK2

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

LCK Tclin Tyrosine-protein kinase Lck (1 Activities)

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

LYN Tclin Tyrosine-protein kinase Lyn (1 Activities)

Discover Target: LYN

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

BTK Tclin Tyrosine-protein kinase BTK (1 Activities)

Discover Target: BTK

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

HCK Tclin Tyrosine-protein kinase HCK (1 Activities)

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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

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IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

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

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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)

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DCK Tchem Deoxycytidine kinase (530 Activities)

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MAPK11 Tchem MAP kinase p38 beta (2785 Activities)

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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

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NQO2 Tchem Quinone reductase 2 (885 Activities)

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ADK Tchem Adenosine kinase (1481 Activities)

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MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

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AK2 Tbio Adenylate kinase 2 (264 Activities)

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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

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PRKACB Tchem cAMP-dependent protein kinase beta-1 catalytic subunit (589 Activities)

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MAP2K6 Tchem Dual specificity mitogen-activated protein kinase kinase 6 (1284 Activities)

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MYLK Tchem Myosin light chain kinase, smooth muscle (1267 Activities)

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CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)

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FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

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STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)

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PRKAG1 Tchem AMP-activated protein kinase, gamma-1 subunit (254 Activities)

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CSNK1D Tchem Casein kinase I delta (4546 Activities)

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MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)

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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

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MAP2K3 Tchem Dual specificity mitogen-activated protein kinase kinase 3 (632 Activities)

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CDK6 Tclin Cyclin-dependent kinase 6 (1724 Activities)

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PRKAG2 Tchem AMP-activated protein kinase, gamma-2 subunit (243 Activities)

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AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)

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AKT3 Tchem Serine/threonine-protein kinase AKT3 (3157 Activities)

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GRK2 Tchem G-protein coupled receptor kinase 2 (1019 Activities)

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PYGB Tchem Brain glycogen phosphorylase (474 Activities)

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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

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RPS6KA4 Tchem Ribosomal protein S6 kinase alpha 4 (2104 Activities)

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ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)

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PKN2 Tchem Protein kinase N2 (1991 Activities)

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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)

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RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)

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PRKD3 Tchem Protein kinase C nu (2315 Activities)

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PRKCI Tchem Protein kinase C iota (2821 Activities)

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SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

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

RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)

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RPS6KA6 Tchem Ribosomal protein S6 kinase alpha 6 (2027 Activities)

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

PFKP Tbio Phosphofructokinase platelet type (224 Activities)

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

CSNK1E Tclin Casein kinase I epsilon (1412 Activities)

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

CAMK4 Tbio CaM kinase IV (2116 Activities)

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

GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)

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

Cibles associées (non humaines)

Cdk4 Cyclin-dependent kinase 4 (3 Activities)

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

Pygl Liver glycogen phosphorylase (81 Activities)

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

Prkcd Protein kinase C delta (192 Activities)

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

Prkcb Protein kinase C beta (2 Activities)

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

Mapk1 MAP kinase ERK2 (650 Activities)

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

Camk2g CaM kinase II gamma (1 Activities)

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

Tec Tyrosine-protein kinase TEC (25 Activities)

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

AIRC Multifunctional protein ADE2 (8 Activities)

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

Septin9 Septin-9 (1 Activities)

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

Acadvl Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (1 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 20 mg/mL warmed with 50ºC Water: bath (43.81 mM); Ethanol: 3 mg/mL warmed with 50ºC Water: bath (6.57 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 20
• DMSO (mM) Solubilité maximale: 43.81161008
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 456.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 456.191 Da
• Monoisotopic Mass: 456.191 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 751.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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