2-{3-[4-(2,2-difluoro-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-ylamino)5-fluoro-pyrimidin-2-ylamino]phenoxy}N-methyl-acetamide 1-hydroxy-2-napthoic acid salt , Tyrosine-protein kinase SYK inhibitor, CAS No.25195511, Tyrosine-protein kinase SYK inhibitor

CAS: 25195511 Cat. No.: D671175 Molecular Weight: 662.6

Synonyms

CHEMBL3545340 | 2-{3-[4-(2,2-difluoro-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-ylamino)5-fluoro-pyrimidin-2-ylamino]phenoxy}N-methyl-acetamide 1-hydroxy-2-napthoic acid salt | ILIHENOWEIBEQV-UHFFFAOYSA-N | SCHEMBL14877115

Storage

Room temperature

Specifications

Synonyms

CHEMBL3545340 | 2-{3-[4-(2, 2-difluoro-3-oxo-3, 4-dihydro-2H-benzo[1, 4]oxazin-6-ylamino)5-fluoro-pyrimidin-2-ylamino]phenoxy}N-methyl-acetamide 1-hydroxy-2-napthoic acid salt | ILIHENOWEIBEQV-UHFFFAOYSA-N | SCHEMBL14877115

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Tyrosine-protein kinase SYK inhibitor

Names and Identifiers

• Canonical Smiles: CNC(=O)COC1=CC=CC(=C1)NC2=NC=C(C(=N2)NC3=CC4=C(C=C3)OC(C(=O)N4)(F)F)F.C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
• IUPAC Name: 2-[3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide;1-hydroxynaphthalene-2-carboxylic acid
• InChIKey: ILIHENOWEIBEQV-UHFFFAOYSA-N
• INCHI: 1S/C21H17F3N6O4.C11H8O3/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30);1-6,12H,(H,13,14)
• Isomeric SMILES: CNC(=O)COC1=CC=CC(=C1)NC2=NC=C(C(=N2)NC3=CC4=C(C=C3)OC(C(=O)N4)(F)F)F.C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O
• Molecular Weight: 662.6
• Reaxy-Rn: 18995438
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18995438&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Naphthols and derivatives Benzoxazinones Salicylic acid and derivatives Benzomorpholines Phenoxy compounds Phenol ethers Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Aminopyrimidines and derivatives Halopyrimidines Aryl fluorides Imidolactams Vinylogous acids Heteroaromatic compounds Lactams Amino acids and derivatives Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Oxacyclic compounds Secondary amines Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 2-naphthalenecarboxylic acid - Benzoxazinone - 1-naphthol - Benzomorpholine - Benzoxazine - Hydroxybenzoic acid - Salicylic acid or derivatives - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Aminopyrimidine - Halopyrimidine - Phenol - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxazinane - Imidolactam - Pyrimidine - Vinylogous acid - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Lactam - Carboxamide group - Secondary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organooxygen compound - Amine - Organohalogen compound - Organofluoride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused 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