SY-5609 - Moligand™, ≥98% , Inhibitor of cyclin dependent kinase 12;Inhibitor of cyclin dependent kinase 7;Inhibitor of cyclin dependent kinase 9, CAS No.2417302-07-7, Inhibitor of cyclin dependent kinase 12;Inhibitor of cyclin dependent kinase 7;Inhibitor of cyclin dependent kinase 9

CAS: 2417302-07-7 Cat. No.: S614276 Fórmula: C₂₃H₂₆F₃N₆OP Peso molecular: 490.46 PubChem CID: 146662729

GRADE & PURITY Moligand™, ≥98%

Synonyms

CDK7-IN-3 | BDBM50583929 | 1H-Indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-(2-(((3S)-6,6-dimethyl-3-piperidinyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)- | JDJOUBVVSQDIRC-AWEZNQCLSA-N | EN300-37407429 | 1H-Indole-6-carbonitrile, 7-(dimethylphosphinyl)

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

SY-5609 (CDK7-IN-3) is a highly selective, noncovalent CDK7 inhibitor with a KD of 0.065 nM. SY-5609 shows poor inhibition on CDK2 (Ki=2600 nM), CDK9 (Ki=960 nM), CDK12 (Ki=870 nM). SY-5609 induces apoptosis in tumor cells and has antitumor activity.

Specifications

Sinónimos

CDK7-IN-3 | BDBM50583929 | 1H-Indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-(2-(((3S)-6,6-dimethyl-3-piperidinyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)- | JDJOUBVVSQDIRC-AWEZNQCLSA-N | EN300-37407429 | 1H-Indole-6-carbonitrile, 7-(dimethylphosphinyl)

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of cyclin dependent kinase 12;Inhibitor of cyclin dependent kinase 7;Inhibitor of cyclin dependent kinase 9

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

528767240

Sonrisas canónicas

CC1(CCC(CN1)NC2=NC=C(C(=N2)C3=CNC4=C3C=CC(=C4P(=O)(C)C)C#N)C(F)(F)F)C

IUPAC Name

7-dimethylphosphoryl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

InChIKey

JDJOUBVVSQDIRC-AWEZNQCLSA-N

INCHI

1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1

Isómeros SMILES

CC1(CC[C@@H](CN1)NC2=NC=C(C(=N2)C3=CNC4=C3C=CC(=C4P(=O)(C)C)C#N)C(F)(F)F)C

CAS alternativo

2417302-07-7

PubChem CID

146662729

Términos de entrada MeSH

(S)-7-(dimethylphosphoryl)-3-(2-((6,6-dimethylpiperidin- 3-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indole- 6-carbonitrile;SY-5609

Peso molecular

490.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Secondary alkylarylamines Pyrimidines and pyrimidine derivatives Piperidines Benzenoids Pyrroles Organophosphine oxides Heteroaromatic compounds Nitriles Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Secondary aliphatic/aromatic amine - Benzenoid - Pyrimidine - Piperidine - Heteroaromatic compound - Pyrrole - Organophosphine oxide - Azacycle - Secondary amine - Nitrile - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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)

CDK7 Tchem Cyclin-dependent kinase 7 (0 Activities)

Discover Target: CDK7

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

CDK9 Tchem Cyclin-dependent kinase 9 (0 Activities)

Discover Target: CDK9

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

CDK12 Tchem Cyclin-dependent kinase 12 (0 Activities)

Discover Target: CDK12

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)

Discover Target: CDK7

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

MDA-MB-468 (9477 Activities)

Explore this target

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

NHDF (1164 Activities)

Explore this target

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

OVCAR-3 (48710 Activities)

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

Caov-3 cell line (328 Activities)

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

MDA-MB-231 (73002 Activities)

Explore this target

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

HCC70 (557 Activities)

Explore this target

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

CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)

Discover Target: CCNE1

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

CCNH Tbio Cyclin-dependent kinase 7/ cyclin H (714 Activities)

Discover Target: CCNH

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

CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)

Discover Target: CCNT1

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 490.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 490.186 Da
• Monoisotopic Mass: 490.186 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 838.000
• 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