TC Mps1 12 - ≥99%(HPLC) , CAS No.1206170-62-8

CAS: 1206170-62-8 Cat. No.: T287052 Summenformel: C₁₇H₂₀N₆O Molekulargewicht: 324.38 PubChem CID: 70682875

GRADE & PURITY ≥99%(HPLC)

Synonyms

4-[[4-Amino-5-cyano-6-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]benzamide

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

4-[[4-Amino-5-cyano-6-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]benzamide

Spezifikationen & Reinheit

≥99%(HPLC)

Biochemische und physiologische Mechanismen

Potent and selective monopolar spindle 1 (Mps1) inhibitor (IC50= 6.4 nM). Selective for Mps1 over a panel of 95 kinases including JNK. Inhibits A549 lung carcinoma cell proliferation and attenuates A549 cell xenograft growth in mice. Orally active.

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%(HPLC)

Namen und Kennungen

Pubchem Sid

528767361

Kanonisches Lächeln

CC(C)(C)NC1=C(C(=CC(=N1)NC2=CC=C(C=C2)C(=O)N)N)C#N

IUPAC Name

4-[[4-amino-6-(tert-butylamino)-5-cyanopyridin-2-yl]amino]benzamide

InChIKey

XDEFNAWAKYQBQY-UHFFFAOYSA-N

INCHI

1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)

Isomere SMILES

CC(C)(C)NC1=C(C(=CC(=N1)NC2=CC=C(C=C2)C(=O)N)N)C#N

PubChem CID

70682875

Molekulargewicht

324.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Aniline and substituted anilines 3-pyridinecarbonitriles Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Nitriles Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Aniline or substituted anilines - 3-pyridinecarbonitrile - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxide - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Cyanide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

Zugehörige Ziele (menschlich)

TTK Tchem Dual specificity protein kinase TTK (2 Activities)

Discover Target: TTK

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

RPS27 Tchem 40S ribosomal protein S27 (2 Activities)

Discover Target: RPS27

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

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

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

A549 (127892 Activities)

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

HCT-116 (91556 Activities)

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

RPS27 Tchem 40S ribosomal protein S27 (19 Activities)

Discover Target: RPS27

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

CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)

Discover Target: CDK2

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

Zugehörige Ziele (nicht menschlich)

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)

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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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 32.44, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 6.49, Max Conc. mM: 20 with gentle warming
• Molekulargewicht: 324.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 324.17 Da
• Monoisotopic Mass: 324.17 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 485.000
• 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