enitociclib - Moligand™ , Inhibitor of cyclin dependent kinase 9, CAS No.1610408-97-3, Inhibitor of cyclin dependent kinase 9

CAS: 1610408-97-3 Cat. No.: E610134 PubChem CID: 139593425

GRADE & PURITY Moligand™

Synonyms

Enitociclib [WHO-DD] | 2-Pyridinamine, 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-(4-(((S(S))-S-methylsulfonimidoyl)methyl)-2-pyridinyl)- | 2-Pyridinamine, 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[[[S(S)]-S-methylsulfonimidoyl]methyl]-2-pyridinyl]- | ENIT

Storage

Room temperature

Specifications

Synonyms

Enitociclib [WHO-DD] | 2-Pyridinamine, 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-(4-(((S(S))-S-methylsulfonimidoyl)methyl)-2-pyridinyl)- | 2-Pyridinamine, 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[[[S(S)]-S-methylsulfonimidoyl]methyl]-2-pyridinyl]- | ENIT

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of cyclin dependent kinase 9

Names and Identifiers

• Canonical Smiles: COc1cc(F)ccc1c1cc(Nc2cc(C[S@@](=N)(=O)C)ccn2)ncc1F
• IUPAC Name: 5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine
• InChIKey: YZCUMZWULWOUMD-NDEPHWFRSA-N
• INCHI: 1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)/t28-/m0/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC3=NC=CC(=C3)C[S@@](=N)(=O)C
• PubChem CID: 139593425

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Polyhalopyridines Phenoxy compounds Methoxybenzenes Methylpyridines Fluorobenzenes Alkyl aryl ethers 2-halopyridines Imidolactams Heteroaromatic compounds Carbo-azosulfones Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Polyhalopyridine - Anisole - 2-halopyridine - Methylpyridine - Halobenzene - Fluorobenzene - Alkyl aryl ether - Imidolactam - Pyridine - Monocyclic benzene moiety - 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

Associated Targets(Human)

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)

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

Mechanisms of Action