BOS172722 - 10mM in DMSO , CAS No.1578245-44-9

CAS: 1578245-44-9 Cat. No.: B421892 분자식: C₂₄H₃₀N₈O 분자량: 446.55

등급 & 순도 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

개요

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 

사양

동의어

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

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

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

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

정식 스마일

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)

이성체 SMILES

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

분자량

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
    • 분류 Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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