BOS172722 - ≥99% , CAS No.1578245-44-9

CAS: 1578245-44-9 Cat. No.: B414264 Formule: C₂₄H₃₀N₈O Poids moléculaire: 446.55

QUALITÉ & PURETÉ ≥99%

Synonyms

compound 36 [PMID: 30199249] | s8911 | 1578245-44-9 | N2-(2-Ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl)-6-methyl-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine | TQP0933 | BB167286 | BDBM241338 | AKOS040741446 | FMW | BOS172722 | BOS-172722 | SCHEMB

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

BOS172722 BOS-172722 is a monopolar spindle 1 (MPS1) checkpoint inhibitor with IC50 of 2 nM.

Targets

MPS1 (Cell-free assay); MPS1 (Cell-free assay) 0.11 nM(Ki); 11 nM

Cell Research(from reference)

Cell lines：CAL51 cell line 

Incubation Time：72 h 

Spécifications

Synonymes

compound 36 [PMID: 30199249] | s8911 | 1578245-44-9 | N2-(2-Ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl)-6-methyl-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine | TQP0933 | BB167286 | BDBM241338 | AKOS040741446 | FMW | BOS172722 | BOS-172722 | SCHEMB

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

BOS172722 is a monopolar spindle 1 (MPS1) checkpoint inhibitor with IC50 of 11 nM, Ki of 0.11 nM.

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.

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

Pubchem Sid

504772325

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772325

Sourires canoniques

CCOC1=C(C=CC(=C1)C2=NN=CN2C)NC3=NC=C4C=C(N=C(C4=N3)NCC(C)(C)C)C

IUPAC Name

8-N-(2,2-dimethylpropyl)-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine

InChIKey

SGWLRDAOCLITOM-UHFFFAOYSA-N

INCHI

1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)

Isomères SMILES

CCOC1=C(C=CC(=C1)C2=NN=CN2C)NC3=NC=C4C=C(N=C(C4=N3)NCC(C)(C)C)C

Poids moléculaire

446.55

Reaxy-Rn

26707479

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26707479&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Pyrido[3,4-d]pyrimidines Phenoxy compounds Phenol ethers Aniline and substituted anilines Methylpyridines Aminopyrimidines and derivatives Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Pyrido[3,4-d]pyrimidine - Pyridopyrimidine - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Aminopyridine - Methylpyridine - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Heteroaromatic compound - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl 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)

TTK Tchem Dual specificity protein kinase TTK (3 Activities)

Discover Target: TTK

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

MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)

Discover Target: MAPK9

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

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)

Discover Target: MAPK10

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

MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)

Discover Target: MAPK8

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

TTK Tchem Dual specificity protein kinase TTK (2978 Activities)

Discover Target: TTK

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

LRRK2 Tchem Leucine-rich repeat serine/threonine-protein kinase 2 (6390 Activities)

Discover Target: LRRK2

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

Cibles associées (non humaines)

Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 89 mg/mL (199.3 mM); Water: Insoluble; Ethanol: Insoluble
• Poids moléculaire: 446.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 446.254 Da
• Monoisotopic Mass: 446.254 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 616.000
• 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