CCG215022 - Moligand™,≥98% , CAS No.1813527-81-9

CAS: 1813527-81-9 Cat. No.: C413555 분자식: C₂₆H₂₂FN₇O₃  분자량: 499.5

등급 & 순도 Moligand™, ≥98%

Synonyms

5-Pyrimidinecarboxamide,4-[4-fluoro-3-[[(2-pyridinylmethyl)amino]carbonyl]phenyl]-1,2,3,4-tetrahydro-N-1H-indazol-5-yl-6-methyl-2-oxo-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

CG215022 is a G protein-coupled receptor kinases (GRKs) inhibitor with IC50s of 0.15±0.07 μM, 0.38±0.06 μM and 3.9±1 μM for GRK2, 5 and 1, respectively.

Information

CCG215022 CCG215022 serves as a pan- G protein-coupled receptor kinases (GRKs) inhibitor with IC50 of 3.9 μM, 0.15 μM, 0.38 μM for GRK1 , GRK2 , GRK5 , respectively.

Targets

GRK2 (Cell-free assay); GRK5 (Cell-free assay); GRK1 (Cell-free assay) 0.15 μM; 0.38 μM; 3.9 μM

사양

동의어

5-Pyrimidinecarboxamide,4-[4-fluoro-3-[[(2-pyridinylmethyl)amino]carbonyl]phenyl]-1,2,3,4-tetrahydro-N-1H-indazol-5-yl-6-methyl-2-oxo-

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

CCG215022 serves as a pan-G protein-coupled receptor kinases (GRKs) inhibitor with IC50 of 3.9 μM, 0.15 μM, 0.38 μM for GRK1, GRK2, GRK5, respectively.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

정식 스마일

CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)F)C(=O)NCC3=CC=CC=N3)C(=O)NC4=CC5=C(C=C4)NN=C5

IUPAC Name

4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

InChIKey

BLMBNKDQXGINRE-UHFFFAOYSA-N

INCHI

1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)

이성체 SMILES

CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)F)C(=O)NCC3=CC=CC=N3)C(=O)NC4=CC5=C(C=C4)NN=C5

분자량

499.5

Reaxy-Rn

28791768

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28791768&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Indazoles Benzoyl derivatives N-arylamides Fluorobenzenes Pyrimidones Hydropyrimidines Aryl fluorides Pyridines and derivatives Pyrazoles Heteroaromatic compounds Vinylogous amides Vinylogous halides Secondary carboxylic acid amides Ureas Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Indazole - Benzamide - Benzopyrazole - Benzoyl - N-arylamide - Halobenzene - Fluorobenzene - Pyrimidone - Aryl fluoride - Aryl halide - 1,2,3,4-tetrahydropyrimidine - Hydropyrimidine - Pyridine - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Pyrazole - Carboxamide group - Carbonic acid derivative - Urea - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene 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

관련 대상(인간)

ROCK1 Tclin Rho-associated protein kinase 1 (1 Activities)

Discover Target: ROCK1

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

GRK2 Tchem G-protein coupled receptor kinase 2 (1019 Activities)

Discover Target: GRK2

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

GRK1 Tchem Rhodopsin kinase (359 Activities)

Discover Target: GRK1

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

GRK5 Tchem G protein-coupled receptor kinase 5 (1126 Activities)

Discover Target: GRK5

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 100 mg/mL (200.2 mM); Water: Insoluble; Ethanol: Insoluble
• 분자량: 499.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 499.177 Da
• Monoisotopic Mass: 499.177 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 915.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1