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Tak-715 structure, CAS 303162-79-0

Tak-715

CAS Number303162-79-0

SynonymsKinome_2655; cc-467; N-(4-(2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl)-2-pyridyl)benzamide; N-{4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide; N-{4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl}benzamide; N-{3-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl}benzamide; TAK 715; TAK-715

Molecular FormulaC24H21N3OS

Molecular Weight399.508

Purity

Density1.2±0.1 g/cm3

Boiling Point495.3±45.0 °C at 760 mmHg

Melting Point

Flash Point

Appearancefaint yellow to dark yellow

EINECS

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Cat. No.: 2A-1192428 Purity:
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Quality Control of [ 303162-79-0 ] SDS Specification MoL

COA NMR CNMR HPLC LC-MS
Chemical & Physical Properties
CAS Number303162-79-0
Catalog No.2A-1192428
Chinese NameN-(4-(2-乙基-4-(3-甲基苯基)噻唑-5-基)吡啶-2-基)苯甲酰胺
SynonymsKinome_2655; cc-467; N-(4-(2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl)-2-pyridyl)benzamide; N-{4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide; N-{4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl}benzamide; N-{3-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl}benzamide; TAK 715; TAK-715
Molecular FormulaC24H21N3OS
Molecular Weight399.508
Density1.2±0.1 g/cm3
Boiling Point495.3±45.0 °C at 760 mmHg
Appearancefaint yellow to dark yellow
Water SolubilityDMSO: >15mg/mL
Storage Condition2-8°C
ApplicationTAK-715 is a selective inhibitor of p38 MAPK with an IC50 of 7.1 nM. It has no inhibitory effect on p38γ/δ, JNK1, ERK1, IKKβ, MEKK1 and TAK1.
SMILESCCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChI KeyHEKAIDKUDLCBRU-UHFFFAOYSA-N
Hazard Symbolstransportation
BioactivityTAK-715 is a p38 MAPK inhibitor for p38α with IC50 of 7.1 nM, 28-fold more selective for p38α over p38β, no inhibition to p38γ/δ, JNK1, ERK1, IKKβ, MEKK1 or TAK1.IC50 value: 7.1 nM [1]Target: p38α MAPKin vitro: TAK 715 inhibits LPS-stimulated release of TNF-alpha from THP-1 with IC50 of 48 nM [1]. TAK 715 (10 μM) inhibits Wnt-3a-induced hDvl2 phosphorylation and the hDvl2 shift in U2OS-EFC cells [2]. The amide NH of TAK 715 is hydrogen bonded to the main-chain carbonyl of Met109 of p38 alpha. TAK 715 binds relatively high in the ATP pocket, occupying the hydrophobic back pocket, the adenine region and the front pocket of p38 as well as extending to most of the length of the Gly-rich loop [3].in vivo: TAK 715 (10 mg/kg, po) inhibits LPS-induced TNF-alpha production in mice with 87.6% inhibition. TAK 715 has a modest mouse bioavailability of 18.4% and a slightly improved rat bioavailability of 21.1%. TAK 715 has a modest mouse bioavailability of 18.4% and a slightly improved rat bioavailability of 21.1%. TAK 715 results in Cmax of 0.19 μg/mL and AUC(0-24 hours) of 1.16 μg·h/mL in rats. TAK 715 (30 mg/kg, po) significantly reduces the secondary paw volume with 25 % inhibition in a rat adjuvant-induced arthritis (AA) model [1]. Related Catalog Signaling Pathways >> MAPK/ERK Pathway >> p38 MAPK Research Areas >> Inflammation/Immunology References [1]. Miwatashi S, et al. Novel inhibitor of p38 MAP kinase as an anti-TNF-alpha drug: discovery of N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridyl]benzamide (TAK-715) as a potent and orally active anti-rheumatoid arthritis agent. J Med Chem, 2005, 48(19), 5966-5979. [2]. Verkaar F, et al. Inhibition of Wnt/β-catenin signaling by p38 MAP kinase inhibitors is explained by cross-reactivity with casein kinase Iδ/?. Chem Biol, 2011, 18(4), 485-494. Chemical & Physical Properties Density 1.2±0.1 g/cm3 Boiling Point 495.3±45.0 °C at 760 mmHg Molecular Formula C24H21N3OS Molecular Weight 399.508 Flash Point 253.3±28.7 °C Exact Mass 399.140533 PSA 86.61000 LogP 4.38 Appearance of Characters faint yellow to dark yellow Vapour Pressure 0.0±1.3 mmHg at 25°C Index of Refraction 1.656 InChIKey HEKAIDKUDLCBRU-UHFFFAOYSA-N SMILES CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1 Storage condition 2-8°C Water Solubility DMSO: >15mg/mL
Use ofProperties Name N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl]benzamide Synonym More Synonyms TAK-715 Biological Activity Related Catalog Signaling Pathways >> MAPK/ERK Pathway >> p38 MAPK Research Areas >> Inflammation/Immunology References [1]. Miwatashi S, et al. Novel inhibitor of p38 MAP kinase as an anti-TNF-alpha drug: discovery of N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridyl]benzamide (TAK-715) as a potent and orally active anti-rheumatoid arthritis agent. J Med Chem, 2005, 48(19), 5966-5979. [2]. Verkaar F, et al. Inhibition of Wnt/β-catenin signaling by p38 MAP kinase inhibitors is explained by cross-reactivity with casein kinase Iδ/?. Chem Biol, 2011, 18(4), 485-494. Chemical & Physical Properties Molecular Formula C24H21N3OS Exact Mass 399.140533 PSA 86.61000 Appearance of Characters faint yellow to dark yellow Index of Refraction 1.656 InChIKey HEKAIDKUDLCBRU-UHFFFAOYSA-N
Transport InfoShipping Name: UN
MSDS Transport InfoModule 14. Shipping information 14.1 UN dangerous goods number European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.2 United Nations shipping name European Land Transport Dangerous Regulations: Non-dangerous goods IMDG Code: Non-dangerous goods International air transport dangerous goods regulations: non-dangerous goods 14.3 Transport hazard categories European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.4 Package group European Land Transport Dangerous Regulations: -International Maritime Dangerous Regulations: -International Air Transport Dangerous Regulations: - 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available
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