GDC-0068 - Moligand™, ≥98% , Serine/threonine-protein kinase AKT inhibitor, CAS No.1001264-89-6, Serine/threonine-protein kinase AKT inhibitor

CAS: 1001264-89-6 Cat. No.: G127588 Peso molecular: 458

GRADE & PURITY Moligand™, ≥98%

Synonyms

RG7440 | GDC0068 | GDC 0068 | RG-7440 | RG 7440 | DTXSID9041152 | Ipatasertib; GDC-0068 | NCGC00182063-03 | AS-17027 | 0RF | IPATASERTIB [WHO-DD] | (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperaz

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

GDC-0068(RG 7440) is a highly selective pan-Akt inhibitor targeting Akt1/2/3 with IC50 of 5 nM/18 nM/8 nM, 620-fold selectivity over PKA.

Specifications

Sinónimos

RG7440 | GDC0068 | GDC 0068 | RG-7440 | RG 7440 | DTXSID9041152 | Ipatasertib; GDC-0068 | NCGC00182063-03 | AS-17027 | 0RF | IPATASERTIB [WHO-DD] | (2S)-2-(4-chlorophenyl)-1-[4-[(5R, 7R)-7-hydroxy-5-methyl-6, 7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperaz

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

GDC-0068 is a novel, highly selective oral ATP-competitive inhibitor designed to bind to the 3 isoforms of Akt. GDC-0068 is a highly selective pan-Akt inhibitor targeting Akt1, Akt2 and Akt3 with IC50 of 5 nM, 18 nM and 8 nM, respectively. GDC-0068 inhibi

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

Serine/threonine-protein kinase AKT inhibitor

Nota

Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Propiedades del producto

• ALogP: 2.5

Nombres e identificadores

• Sonrisas canónicas: CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)C)C4=CC=C(C=C4)Cl)O
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N
• INCHI: 1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
• Isómeros SMILES: C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O
• Peso molecular: 458
• Reaxy-Rn: 29538777
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29538777&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: N-arylpiperazines
• Alternative Parents: Beta amino acids and derivatives Phenylacetamides Dialkylarylamines Aminopyrimidines and derivatives Aralkylamines Chlorobenzenes Aryl chlorides Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Dialkylamines Azacyclic compounds Organic oxides Carbonyl compounds Organochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Beta amino acid or derivatives - Phenylacetamide - Dialkylarylamine - Halobenzene - Aminopyrimidine - Aralkylamine - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Imidolactam - Benzenoid - Aryl chloride - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Secondary alcohol - Azacycle - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Alcohol - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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)

PRKG1 Tchem cGMP-dependent protein kinase 1 (1 Activities)

Discover Target: PRKG1

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

AKT3 Tchem RAC-gamma serine/threonine-protein kinase (3 Activities)

Discover Target: AKT3

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

AKT2 Tchem RAC-beta serine/threonine-protein kinase (3 Activities)

Discover Target: AKT2

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

AKT1 Tchem RAC-alpha serine/threonine-protein kinase (3 Activities)

Discover Target: AKT1

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

AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)

Discover Target: AKT2

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

AKT3 Tchem Serine/threonine-protein kinase AKT3 (3157 Activities)

Discover Target: AKT3

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

PRKG1 Tchem cGMP-dependent protein kinase 1 beta (2814 Activities)

Discover Target: PRKG1

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

AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)

Discover Target: AKT1

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

BT-474 (2113 Activities)

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

Huh-7 (12904 Activities)

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

MCF7 (126967 Activities)

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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

NCI-H1975 (4994 Activities)

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

PC-3 (62116 Activities)

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

ZR-75-1 (953 Activities)

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

T47D (39041 Activities)

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

HepG2 (196354 Activities)

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

LNCaP (8286 Activities)

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

SMMC-7721 (5516 Activities)

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

CAL-51 (262 Activities)

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

RL95-2 (67 Activities)

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

C-33-A (287 Activities)

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

Hep 3B2 (2332 Activities)

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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

Mus musculus (284745 Activities)

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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

Plasma (328 Activities)

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

SARS-CoV-2 (38078 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 92 mg/mL Water <1 mg/mL Ethanol 92 mg/mL
• Sensibilidad: Moisture sensitive
• Peso molecular: 458.000 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 457.224 Da
• Monoisotopic Mass: 457.224 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 622.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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