A 83-01 - ≥98% , CAS No.909910-43-6

CAS: 909910-43-6 Cat. No.: A274862 Molecular Weight: 421.52 EC Number: 635-614-3

GRADE & PURITY ≥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

Overview

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

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Source

Synthetic

Storage

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

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768380
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5
• Molecular Weight: 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
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO；Chloroform (Slightly), DMSO (Slightly), Methanol (Very Slightly)
• Sensitivity: Moisture Sensitive,Heat Sensitive
• Molecular Weight: 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