PF-06873600 - Moligand™, ≥98% , Inhibitor of cyclin dependent kinase 2;Inhibitor of cyclin dependent kinase 4;Inhibitor of cyclin dependent kinase 6, CAS No.2185857-97-8, Inhibitor of cyclin dependent kinase 2;Inhibitor of cyclin dependent kinase 4;Inhibitor of cyclin dependent kinase 6

CAS: 2185857-97-8 Cat. No.: P612746 Summenformel: C₂₀H₂₇F₂N₅O₄S Molekulargewicht: 471.52

GRADE & PURITY Moligand™, ≥98%

Synonyms

Ebvaciclib | 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one | 3B512HJD65 | Ebvaciclib [USAN] | PF-06873600 | PF06873600

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

PF-06873600 is a selective inhibitor of cyclin-dependent kinase (CDK), with Ki values of 0.09 nM, 0.13 nM and 0.16 nM for CDK2, CDK4 and CDK6, respectively. PF-06873600 has potential antineoplastic activity.

Specifications

Synonyme

Ebvaciclib | 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one | 3B512HJD65 | Ebvaciclib [USAN] | PF-06873600 | PF06873600

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

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 2;Inhibitor of cyclin dependent kinase 4;Inhibitor of cyclin dependent kinase 6

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

528766606

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528766606

Kanonisches Lächeln

CC1(CCCC1N2C3=NC(=NC=C3C=C(C2=O)C(F)F)NC4CCN(CC4)S(=O)(=O)C)O

IUPAC Name

6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

InChIKey

QIEKHLDZKRQLLN-FOIQADDNSA-N

INCHI

1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1

Isomere SMILES

C[C@]1(CCC[C@H]1N2C3=NC(=NC=C3C=C(C2=O)C(F)F)NC4CCN(CC4)S(=O)(=O)C)O

Molekulargewicht

471.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridopyrimidines
      • Subclass Pyrido[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridopyrimidines
• Subclass: Pyrido[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[2,3-d]pyrimidines
• Alternative Parents: Secondary alkylarylamines Pyridinones Aminopyrimidines and derivatives Piperidines Organosulfonamides Organic sulfonamides Cyclopentanols Tertiary alcohols Sulfonyls Heteroaromatic compounds Lactams Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Secondary aliphatic/aromatic amine - Pyridinone - Aminopyrimidine - Organosulfonic acid amide - Organic sulfonic acid amide - Pyrimidine - Pyridine - Piperidine - Cyclopentanol - Heteroaromatic compound - Tertiary alcohol - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Cyclic alcohol - Lactam - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrido[2,3-d]pyrimidines. These are compounds containing the pyrido[2,3-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 8- position.
• 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)

CDK4 Tclin Cyclin-dependent kinase 4 (0 Activities)

Discover Target: CDK4

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

CDK2 Tchem Cyclin-dependent kinase 2 (0 Activities)

Discover Target: CDK2

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

CDK6 Tclin Cyclin-dependent kinase 6 (0 Activities)

Discover Target: CDK6

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

CDK6 Tclin Cyclin-dependent kinase 6 (1724 Activities)

Discover Target: CDK6

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

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

CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)

Discover Target: CDK1

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

MCF7 (126967 Activities)

Explore this target

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

NSCLC (640 Activities)

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

OVCAR-3 (48710 Activities)

Explore this target

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

MV4-11 (7307 Activities)

Explore this target

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

RB1 Tchem Retinoblastoma-associated protein (82 Activities)

Discover Target: RB1

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

CDK4 Tclin Cyclin-dependent kinase 4/cyclin D1 (2340 Activities)

Discover Target: CDK4

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

CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E (1410 Activities)

Discover Target: CCNE1

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

CCND3 Tchem CDK6/cyclin D3 (897 Activities)

Discover Target: CCND3

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

CCND1 Tchem CDK6/cyclin D1 (322 Activities)

Discover Target: CCND1

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

CDK1 Tchem CDK1/Cyclin A (118 Activities)

Discover Target: CDK1

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

CDK4 Tclin CDK4/Cyclin D3 (681 Activities)

Discover Target: CDK4

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

Zugehörige Ziele (nicht menschlich)

Cdk4 Cyclin-dependent kinase 4 (3 Activities)

Discover Target: Cdk4

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Molekulargewicht: 471.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 471.175 Da
• Monoisotopic Mass: 471.175 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 859.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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