G1T38 - Moligand™, 2mM in DMSO , Inhibitor of cyclin dependent kinase 4;Inhibitor of cyclin dependent kinase 6, CAS No.1628256-23-4, Inhibitor of cyclin dependent kinase 4;Inhibitor of cyclin dependent kinase 6

CAS: 1628256-23-4 Cat. No.: G421989 Peso molecular: 474.60

GRADE & PURITY Moligand™, 2mM in DMSO

Synonyms

G1T38; Lerociclib | 7',8'-Dihydro-2'-((5-(4-(1-methylethyl)-1-piperazinyl)-2-pyridinyl)amino)spiro(cyclohexane-1,9'(6'H)-pyrazino(1',2':1,5)pyrrolo(2,3-d)pyrimidin)-6'-one | HY-112272 | US9464092, GG | 2'-((5-(4-isopropylpiperazin-1-yl)pyridin-2-yl)amino)

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

G1T38 (Lerociclib) is a novel, potent, selective, and orally bioavailableCDK4/6inhibitor with IC50 values of 0.001 μM, 0.002 μM and 0.028 μM for CDK4, CDK6 and CDK9 respectively.

Targets

CDK4 (Cell-free assay); CDK6 (Cell-free assay); CDK9 (Cell-free assay) 1 nM; 2 nM; 28 nM

In vitro

G1T38 is highly potent and selective for CDK4/cyclin D1 and CDK6/cyclin D3 over CDK1, CDK2, CDK5 and CDK7 and their respective binding partners. G1T38 decreases RB1 (RB) phosphorylation, causes a precise G1 arrest, and inhibits cell proliferation in a variety of CDK4/6-dependent tumorigenic cell lines including breast, melanoma, leukemia, and lymphoma cells with EC50 concentrations as low as 23 nM.

In vivo

G1T38 treatment leads to equivalent or improved tumor efficacy compared to the first-in-class CDK4/6 inhibitor, palbociclib, in an ER+ breast cancer xenograft model. Furthermore, G1T38 accumulates in mouse xenograft tumors but not plasma, resulting in less inhibition of mouse myeloid progenitors than after palbociclib treatment. In larger mammals, this difference in pharmacokinetics allows for 28 day continuous dosing of G1T38 in beagle dogs without producing severe neutropenia.

Cell Research(from reference)

Cell lines：WM2664 cells 

Concentrations：300 nM 

Incubation Time：1, 4, 8, 16, and 24 hours 

Specifications

Sinónimos

G1T38; Lerociclib | 7', 8'-Dihydro-2'-((5-(4-(1-methylethyl)-1-piperazinyl)-2-pyridinyl)amino)spiro(cyclohexane-1, 9'(6'H)-pyrazino(1', 2':1, 5)pyrrolo(2, 3-d)pyrimidin)-6'-one | HY-112272 | US9464092, GG | 2'-((5-(4-isopropylpiperazin-1-yl)pyridin-2-yl)amino)

Especificaciones y pureza

Moligand™, 2mM in DMSO

Mecanismos bioquímicos y fisiológicos

G1T38 (Lerociclib) is a novel, potent, selective, and orally bioavailable CDK4/6 inhibitor with IC50 values of 0.001 μM, 0.002 μM and 0.028 μM for CDK4, CDK6 and CDK9 respectively.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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 4;Inhibitor of cyclin dependent kinase 6

Propiedades del producto

• ALogP: 4.087
• hba_count: 4
• Recuento HBD: 2
• Enlace rotable: 4

Nombres e identificadores

• Sonrisas canónicas: CC(C)N1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6
• IUPAC Name: 4-[[5-(4-propan-2-ylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
• InChIKey: YPJRHEKCFKOVRT-UHFFFAOYSA-N
• INCHI: 1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31)
• Isómeros SMILES: CC(C)N1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6
• Peso molecular: 474.60
• Reaxy-Rn: 27461901
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27461901&ln=

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: N-arylpiperazines Pyrrolo[2,3-d]pyrimidines 2-heteroaryl carboxamides Dialkylarylamines N-alkylpiperazines Aminopyridines and derivatives Aminopyrimidines and derivatives Imidolactams Pyrroles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - 2-heteroaryl carboxamide - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Aminopyrimidine - N-alkylpiperazine - Pyridine - Pyrimidine - Imidolactam - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Amine - 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)

CDK4 Tclin Cyclin-dependent kinase 4 (1 Activities)

Discover Target: CDK4

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

CDK2 Tchem Cyclin-dependent kinase 2 (2 Activities)

Discover Target: CDK2

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

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (2 Activities)

Discover Target: FLT3

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

TTK Tchem Dual specificity protein kinase TTK (1 Activities)

Discover Target: TTK

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

NEK10 Tchem Serine/threonine-protein kinase Nek10 (1 Activities)

Discover Target: NEK10

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

CDK6 Tclin Cyclin-dependent kinase 6 (1 Activities)

Discover Target: CDK6

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

ULK2 Tchem Serine/threonine-protein kinase ULK2 (1 Activities)

Discover Target: ULK2

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

NUAK2 Tchem NUAK family SNF1-like kinase 2 (1 Activities)

Discover Target: NUAK2

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

CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)

Discover Target: CDK9

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

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

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

ULK2 Tchem Serine/threonine-protein kinase ULK2 (652 Activities)

Discover Target: ULK2

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

NUAK2 Tchem NUAK family SNF1-like kinase 2 (630 Activities)

Discover Target: NUAK2

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

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

NEK10 Tchem Serine/threonine-protein kinase Nek10 (176 Activities)

Discover Target: NEK10

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

Objetivos asociados (no humanos)

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 2
• DMSO (mM) Solubilidad máxima: 4.21407501053519
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 474.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 474.286 Da
• Monoisotopic Mass: 474.286 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 750.000
• 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