Umbralisib tosylate , Tyrosine-protein kinase ABL inhibitor, CAS No.1532533-72-4, Tyrosine-protein kinase ABL inhibitor

CAS: 1532533-72-4 Cat. No.: U671299 Molecular Weight: 743.8 PubChem CID: 86707828

Synonyms

Umbralisib tosylate | 4H-1-Benzopyran-4-one, 2-((1S)-1-(4-amino-3-(3-fluoro-4-(1-methylethoxy)phenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-, 4-methylbenzenesulfonate (1:1) | 4H-1-BENZOPYRAN-4-ONE, 2-((1S)-1-(4-AMINO-3-(3-FLU

Storage

Room temperature

Specifications

Synonyms

Umbralisib tosylate | 4H-1-Benzopyran-4-one, 2-((1S)-1-(4-amino-3-(3-fluoro-4-(1-methylethoxy)phenyl)-1H-pyrazolo(3, 4-d)pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-, 4-methylbenzenesulfonate (1:1) | 4H-1-BENZOPYRAN-4-ONE, 2-((1S)-1-(4-AMINO-3-(3-FLU

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Tyrosine-protein kinase ABL inhibitor

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)OC1=C(C=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)C4=C(C(=O)C5=C(O4)C=CC(=C5)F)C6=CC(=CC=C6)F)F
• IUPAC Name: 2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;4-methylbenzenesulfonic acid
• InChIKey: KYJWUPZPSXZEPG-NTISSMGPSA-N
• INCHI: 1S/C31H24F3N5O3.C7H8O3S/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H,1-3H3,(H2,35,36,37);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C[C@@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC(C)C)F)N
• PubChem CID: 86707828
• Molecular Weight: 743.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: p-Methylbenzenesulfonates Phenylpyrazoles Chromones Tosyl compounds Benzenesulfonyl compounds Pyrazolo[3,4-d]pyrimidines 1-sulfo,2-unsubstituted aromatic compounds Phenoxy compounds Phenol ethers Pyranones and derivatives Fluorobenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Aryl fluorides Imidolactams Heteroaromatic compounds Organosulfonic acids Sulfonyls Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Primary amines
• Molecular Framework: Not available
• Substituents: Isoflavone - Chromone - Phenylpyrazole - P-methylbenzenesulfonate - Benzopyran - Benzenesulfonate - Tosyl compound - 1-benzopyran - Arylsulfonic acid or derivatives - Pyrazolo[3,4-d]pyrimidine - Benzenesulfonyl group - Pyrazolopyrimidine - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aminopyrimidine - Fluorobenzene - Halobenzene - Pyranone - Toluene - Monocyclic benzene moiety - Aryl halide - Pyrimidine - Imidolactam - Benzenoid - Pyran - Aryl fluoride - Organosulfonic acid or derivatives - Azole - Organosulfonic acid - Sulfonyl - Pyrazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Azacycle - Ether - Oxacycle - Organoheterocyclic compound - Primary amine - Amine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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