CCT129202 - ≥99% , CAS No.942947-93-5

CAS: 942947-93-5 Cat. No.: C127546 Fórmula: C₂₃H₂₅ClN₈OS Peso molecular: 497.03 PubChem CID: 16202152

CALIDAD & PUREZA ≥99%

Synonyms

BCP9000497 | UNII-8N349V9Q27 | A25040 | SCHEMBL209571 | QYKHWEFPFAGNEV-UHFFFAOYSA-N | CCT129202 | CCT-129202 | MLS006011038 | CCT 129202 | CCG-269670 | HY-15043 | BDBM50224734 | 2-{4-[6-Chloro-2-(4-dimethylamino-phenyl)-3H-imidazo[4,5-b]pyridin-7-yl]-pipe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificaciones

Sinónimos

BCP9000497 | UNII-8N349V9Q27 | A25040 | SCHEMBL209571 | QYKHWEFPFAGNEV-UHFFFAOYSA-N | CCT129202 | CCT-129202 | MLS006011038 | CCT 129202 | CCG-269670 | HY-15043 | BDBM50224734 | 2-{4-[6-Chloro-2-(4-dimethylamino-phenyl)-3H-imidazo[4,5-b]pyridin-7-yl]-pipe

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

CCT129202 is a Aurora kinase inhibitor with IC50 of 0.042 ± 0.022, 0.198 ± 0.05, and 0.227 ± 0.064 μmol/L for Aurora A, Aurora B, and Aurora C, respectively.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

504768074

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768074

Sonrisas canónicas

CN(C)C1=CC=C(C=C1)C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC(=O)NC5=NC=CS5)Cl

IUPAC Name

2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide

InChIKey

QYKHWEFPFAGNEV-UHFFFAOYSA-N

INCHI

1S/C23H25ClN8OS/c1-30(2)16-5-3-15(4-6-16)21-28-19-20(17(24)13-26-22(19)29-21)32-10-8-31(9-11-32)14-18(33)27-23-25-7-12-34-23/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27,33)(H,26,28,29)

Isómeros SMILES

CN(C)C1=CC=C(C=C1)C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC(=O)NC5=NC=CS5)Cl

PubChem CID

16202152

Peso molecular

497.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines Phenylimidazoles N-piperazineacetamides Imidazopyridines N-arylamides Aniline and substituted anilines Dialkylarylamines Aminopyridines and derivatives N-alkylpiperazines Aryl chlorides Thiazoles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Pyridinylpiperazine - N-arylpiperazine - 2-phenylimidazole - N-piperazineacetamide - Alpha-amino acid or derivatives - Imidazopyridine - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - Aminopyridine - N-alkylpiperazine - Benzenoid - Pyridine - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Imidazole - Thiazole - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a 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

Objetivos asociados (humanos)

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

Discover Target: AURKB

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

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

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

AURKC Tchem Serine/threonine-protein kinase Aurora-C (1780 Activities)

Discover Target: AURKC

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

HCT-116 (91556 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

Objetivos asociados (no 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

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 acción

Propiedades químicas y físicas

• Solubilidad: DMSO 3 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Peso molecular: 497.000 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 496.156 Da
• Monoisotopic Mass: 496.156 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 688.000
• 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