ifebemtinib - Moligand™ , CAS No.1227948-82-4

CAS: 1227948-82-4 Cat. No.: I610941 PubChem CID: 46207957

GRADE & PURITY Moligand™

Synonyms

Ifebemtinib | 1227948-82-4 | IN10018 | IN-10018 | 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide | GTPL12369 | EX-A6297 | ifebemtinib [INN] | SCHEMBL12135026 | U

Storage

Room temperature

Specifications

Synonyms

Ifebemtinib | 1227948-82-4 | IN10018 | IN-10018 | 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide | GTPL12369 | EX-A6297 | ifebemtinib [INN] | SCHEMBL12135026 | U

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CN1CCC(CC1)NC(=O)c1cc(c(cc1F)Nc1ncc(c(n1)Oc1cccc2c1C(=O)N(C2)C)C(F)(F)F)OC
• IUPAC Name: 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• InChIKey: ULMMVBPTWVRPSI-UHFFFAOYSA-N
• INCHI: 1S/C28H28F4N6O4/c1-37-9-7-16(8-10-37)34-24(39)17-11-22(41-3)20(12-19(17)29)35-27-33-13-18(28(30,31)32)25(36-27)42-21-6-4-5-15-14-38(2)26(40)23(15)21/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,34,39)(H,33,35,36)
• Isomeric SMILES: CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)N(C5)C)C(F)(F)F)OC
• PubChem CID: 46207957

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: 2-halobenzoic acids and derivatives Isoindolones Benzamides Isoindoles Methoxyanilines Anisoles Benzoyl derivatives Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Piperidines Heteroaromatic compounds Vinylogous halides Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Lactams Secondary amines Azacyclic compounds Hydrocarbon derivatives Organofluorides Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Isoindolone - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Isoindoline - Isoindole - Isoindole or derivatives - Methoxyaniline - Methoxybenzene - Aniline or substituted anilines - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aminopyrimidine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Piperidine - Vinylogous halide - Heteroaromatic compound - Tertiary carboxylic acid amide - Lactam - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Secondary amine - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Amine - Alkyl fluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organic nitrogen compound - Organohalogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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)

PTK2 Tclin Focal adhesion kinase 1 (1 Activities)

Discover Target: PTK2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 588.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 588.211 Da
• Monoisotopic Mass: 588.211 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 954.000
• 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