atuveciclib - Moligand™ , Inhibitor of cyclin dependent kinase 9, CAS No.1414943-94-4, Inhibitor of cyclin dependent kinase 9

CAS: 1414943-94-4 Cat. No.: A607808

GRADE & PURITY Moligand™

Synonyms

GTPL11687 | 1,3,5-Triazin-2-amine, 4-(4-fluoro-2-methoxyphenyl)-N-(3-((S-methylsulfonimidoyl)methyl)phenyl)-, (+)- | ATUVECICLIB [WHO-DD] | MS-26404 | BAY1143572 | BAY-1143572 | HY-12871B | UNII-63Q7F59W0V | 4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfo

Storage

Room temperature

Specifications

Synonymes

GTPL11687 | 1,3,5-Triazin-2-amine, 4-(4-fluoro-2-methoxyphenyl)-N-(3-((S-methylsulfonimidoyl)methyl)phenyl)-, (+)- | ATUVECICLIB [WHO-DD] | MS-26404 | BAY1143572 | BAY-1143572 | HY-12871B | UNII-63Q7F59W0V | 4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfo

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of cyclin dependent kinase 9

Noms et identifiants

• Sourires canoniques: COc1c(ccc(c1)F)c1nc(ncn1)Nc1cccc(c1)C[S@](=N)(=O)C
• IUPAC Name: 4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
• InChIKey: ACWKGTGIJRCOOM-HHHXNRCGSA-N
• INCHI: 1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)/t27-/m1/s1
• Isomères SMILES: COC1=C(C=CC(=C1)F)C2=NC(=NC=N2)NC3=CC=CC(=C3)C[S@](=N)(=O)C
• Reaxy-Rn: 23223926
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23223926&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aniline and substituted anilines Fluorobenzenes Aminotriazines Alkyl aryl ethers Aryl fluorides 1,3,5-triazines Heteroaromatic compounds Carbo-azosulfones Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Anisole - Halobenzene - Fluorobenzene - Aminotriazine - Amino-1,3,5-triazine - Alkyl aryl ether - 1,3,5-triazine - Triazine - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Carbo-azosulfone - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Cibles associées (humaines)

CDK9 Tchem Cyclin-dependent kinase 9 (0 Activities)

Discover Target: CDK9

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

HeLa (62764 Activities)

Explore this target

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

CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)

Discover Target: CCNE1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 387.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 387.117 Da
• Monoisotopic Mass: 387.117 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 588.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1414943-94-4. InChIKey ACWKGTGIJRCOOM-HHHXNRCGSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.