A 83-01 - Moligand™, ≥98% , CAS No.909910-43-6

CAS: 909910-43-6 Cat. No.: A274862 分子式: C₂₅H₁₉N₅S 分子量: 421.52 EC番号: 635-614-3

GRADE & PURITY Moligand™, ≥98%

Synonyms

A83-01 | A-83-01 | 4-chloro-5-iodo-pyrrolo[2,3-d]pyrimidine | GS-4197 | Q26998219 | (trans-3-aminocyclobutyl)methanol | EC-000.2376 | NCGC00165721-02 | Stemolecule A83-01 | HY-10432 | FT-0746646 | MFCD08705403 | NCGC00165721-16 | 1H-Pyrazole-1-carbothioam

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

概要

A 83-01 is a potent inhibitor of TGF-β type I receptor ALK5 kinase, type I nodal receptor ALK4 and type I nodal receptor ALK7, with IC50s of 12 nM, 45 nM and 7.5 nM against the transcription induced by ALK5, ALK4 and ALK7, respectively。

Specifications

同義語

A83-01 | A-83-01 | 4-chloro-5-iodo-pyrrolo[2,3-d]pyrimidine | GS-4197 | Q26998219 | (trans-3-aminocyclobutyl)methanol | EC-000.2376 | NCGC00165721-02 | Stemolecule A83-01 | HY-10432 | FT-0746646 | MFCD08705403 | NCGC00165721-16 | 1H-Pyrazole-1-carbothioam

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Potent, selective TGF-β type I receptor ALK5, type I activin/nodal receptor ALK4 and type I nodal receptor ALK7 kinase inhibitor (IC 50 values are 12, 45 and 7.5 nM for ALK5, ALK4 and ALK7 respectively). Active in vivo and in vitro . A 83-01 is a TGFβ kin

ソース

Synthetic

保管条件

Protected from light,Store at -20°C,Argon charged,Desiccated

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥98%

名前と識別子

• パブケム・シド: 504768380
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504768380
• カノニカル・スマイル: CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5
• IUPAC Name: 3-(6-methylpyridin-2-yl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
• InChIKey: HIJMSZGHKQPPJS-UHFFFAOYSA-N
• INCHI: 1S/C25H19N5S/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18/h2-16H,1H3,(H,28,31)
• 異性体SMILES: CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5
• 分子量: 421.52
• Reaxy-Rn: 15627575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15627575&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Methylpyridines Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Methylpyridine - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

関連ターゲット（人間）

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

U2OS (164939 Activities)

Explore this target

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

HEK-293T (167025 Activities)

Explore this target

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

TGFB1 Tbio Transforming growth factor beta (1 Activities)

Discover Target: TGFB1

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

関連ターゲット（非人間）

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO；Chloroform (Slightly), DMSO (Slightly), Methanol (Very Slightly)
• 感度: Moisture Sensitive,Heat Sensitive
• 分子量: 421.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 421.136 Da
• Monoisotopic Mass: 421.136 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 609.000
• 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