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 Summenformel: C₂₃H₂₆F₃N₆OP Molekulargewicht: 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

Übersicht

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

Synonyme

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)

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

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

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

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

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528767240
• Kanonisches Lächeln: 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
• Isomere 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
• Alternative CAS-Nummer: 2417302-07-7
• PubChem CID: 146662729
• MeSH-Eintrag: (S)-7-(dimethylphosphoryl)-3-(2-((6,6-dimethylpiperidin- 3-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indole- 6-carbonitrile;SY-5609
• Molekulargewicht: 490.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

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

NHDF (1164 Activities)

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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)

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

HCC70 (557 Activities)

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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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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