2-fluoro-N-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide - Moligand™ , Inhibitor of cyclin dependent kinase 1;Inhibitor of cyclin dependent kinase 2;Inhibitor of cyclin dependent kinase 4;Inhibitor of cyclin dependent ki, Inhibitor of cyclin dependent kinase 1;Inhibitor of cyclin dependent kinase 2;Inhibitor of cyclin dependent kinase 4;Inhibitor of cyclin dependent kinase like 1

CAS: F609478 Cat. No.: F609478 PubChem CID: 11675054

GRADE & PURITY Moligand™

Synonyms

compound 9b

Storage

Room temperature

Specifications

Synonyms

compound 9b

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of cyclin dependent kinase 1;Inhibitor of cyclin dependent kinase 2;Inhibitor of cyclin dependent kinase 4;Inhibitor of cyclin dependent kinase like 1

Names and Identifiers

• Canonical Smiles: CNC(=O)c1ccc(cc1F)Nc1nccc(n1)c1cnc(n1C(C)C)C
• IUPAC Name: 2-fluoro-N-methyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
• InChIKey: OCUYCOQPRGFQEV-UHFFFAOYSA-N
• INCHI: 1S/C19H21FN6O/c1-11(2)26-12(3)23-10-17(26)16-7-8-22-19(25-16)24-13-5-6-14(15(20)9-13)18(27)21-4/h5-11H,1-4H3,(H,21,27)(H,22,24,25)
• Isomeric SMILES: CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC(=C(C=C3)C(=O)NC)F
• PubChem CID: 11675054

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides 1,2,5-trisubstituted imidazoles Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides N-substituted imidazoles Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Secondary amines Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - 1,2,5-trisubstituted-imidazole - Benzoyl - Aniline or substituted anilines - Trisubstituted imidazole - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - N-substituted imidazole - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous halide - Imidazole - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene 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

Associated Targets(Human)

CDK1 Tchem Cyclin-dependent kinase 1 (1 Activities)

Discover Target: CDK1

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

CDK4 Tclin Cyclin-dependent kinase 4 (1 Activities)

Discover Target: CDK4

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

CDKL1 Tchem Cyclin-dependent kinase-like 1 (1 Activities)

Discover Target: CDKL1

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

CDK2 Tchem Cyclin-dependent kinase 2 (1 Activities)

Discover Target: CDK2

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)

Discover Target: IGF1R

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

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

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

CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)

Discover Target: CSK

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

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

ZAP70 Tchem Tyrosine-protein kinase ZAP-70 (2189 Activities)

Discover Target: ZAP70

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

LoVo (4724 Activities)

Explore this target

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

CDKL1 Tchem Cyclin-dependent kinase-like 1 (420 Activities)

Discover Target: CDKL1

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

Associated Targets(non-human)

Cdk4 Cyclin-dependent kinase 4 (3 Activities)

Discover Target: Cdk4

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action