IN 1130 - ≥98%(HPLC) , CAS No.868612-83-3

CAS: 868612-83-3 Cat. No.: I288512 분자식: C₂₅H₂₀N₆O 분자량: 420.47 EC 번호: 110-178-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

BDBM50252542 | MS-27380 | E98928 | NCGC00386726-01 | 3-((5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methyl)benzamide | Benzamide, 3-((5-(6-methyl-2-pyridinyl)-4-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- | UNII-KW4O83PQ97 | KW4O83PQ97 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Product description

IN-1130 is a highly selective transforming growth factor-β type I receptor kinase (ALK5) inhibitor with an IC50 of 5.3 nM for ALK5-mediated Smad3 phosphorylation. IN-1130 inhibits ALK5 phosphorylation of casein (IC50=36 nM) and p38α mitogen-activated protein kinase (IC50=4.3 μM). IN-1130 suppresses renal fibrosis in obstructive nephropathy and blocks breast cancer lung metastasis.

Specifications

동의어

BDBM50252542 | MS-27380 | E98928 | NCGC00386726-01 | 3-((5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methyl)benzamide | Benzamide, 3-((5-(6-methyl-2-pyridinyl)-4-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)- | UNII-KW4O83PQ97 | KW4O83PQ97 |

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Potent and selective inhibitor of TGF-β type I receptor (ALK5). Inhibits Smad-2 phosphorylation (IC50= 5.3 nM). Exhibits selectivity over a panel of 27 serine/ threonine and tyrosine kinases including P38α. Attenuates TGFβ/Smad signaling, cell migration,

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

528764887

정식 스마일

CC1=NC(=CC=C1)C2=C(N=C(N2)CC3=CC(=CC=C3)C(=O)N)C4=CC5=NC=CN=C5C=C4

IUPAC Name

3-[[5-(6-methylpyridin-2-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]benzamide

InChIKey

RYKSGWSKILPDDY-UHFFFAOYSA-N

INCHI

1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)

이성체 SMILES

CC1=NC(=CC=C1)C2=C(N=C(N2)CC3=CC(=CC=C3)C(=O)N)C4=CC5=NC=CN=C5C=C4

분자량

420.47

Reaxy-Rn

12429358

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12429358&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Benzamides Benzoyl derivatives 2,4,5-trisubstituted imidazoles Methylpyridines Pyrazines Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Benzamide - Benzoic acid or derivatives - 2,4,5-trisubstituted-imidazole - Trisubstituted imidazole - Benzoyl - Methylpyridine - Monocyclic benzene moiety - Benzenoid - Pyridine - Pyrazine - Azole - Heteroaromatic compound - Imidazole - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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)

TGFBR1 Tchem TGF-beta receptor type-1 (8 Activities)

Discover Target: TGFBR1

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

ACVR1B Tchem Activin receptor type-1B (1 Activities)

Discover Target: ACVR1B

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

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

Discover Target: MAPK14

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)

Discover Target: TGFBR1

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

RIPK2 Tchem Serine/threonine-protein kinase RIPK2 (1546 Activities)

Discover Target: RIPK2

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

ACVR1B Tchem Activin receptor type-1B (1131 Activities)

Discover Target: ACVR1B

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

관련 대상(비인간)

Canis familiaris (36305 Activities)

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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

Rattus norvegicus (775804 Activities)

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

Rhesus monkey (3147 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 42.05, Max Conc. mM: 100; Solvent:1eq. HCl, Max Conc. mg/mL: 42.05, Max Conc. mM: 100
• 분자량: 420.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 420.17 Da
• Monoisotopic Mass: 420.17 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 646.000
• 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