PF 04449913 maleate - ≥98%(HPLC) , Smoothened homolog antagonist, CAS No.2030410-25-2, Smoothened homolog antagonist

CAS: 2030410-25-2 Cat. No.: P287483 Peso molecular: 490.51 PubChem CID: 122640033

GRADE & PURITY ≥98%(HPLC)

Synonyms

GLASDEGIB MALEATE [JAN] | 2030410-25-2 (maleate) | Glasdegib maleate | 1-((2R,4R)-2-(1H-Benzimidazol-2-yl)-1-methylpiperidin-4-yl)-3-(4-cyanophenyl)urea maleate salt | 2030410-25-2 | D11107 | DTXSID301027747 | 1-((2R,4R)-2-(1H-Benzimidazol-2-yl)-1-methylp

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

GLASDEGIB MALEATE [JAN] | 2030410-25-2 (maleate) | Glasdegib maleate | 1-((2R, 4R)-2-(1H-Benzimidazol-2-yl)-1-methylpiperidin-4-yl)-3-(4-cyanophenyl)urea maleate salt | 2030410-25-2 | D11107 | DTXSID301027747 | 1-((2R, 4R)-2-(1H-Benzimidazol-2-yl)-1-methylp

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent Smo antagonist (IC50= 5 nM). Attenuates the leukemia-initiation potential of AML cells in a serial transplantation mouse model. Also eliminates self-propagation capacity of AML cells.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Tipo de acción

ANTAGONIST

Mecanismo de acción

Smoothened homolog antagonist

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N.C(=CC(=O)O)C(=O)O
• IUPAC Name: 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-enedioic acid
• InChIKey: VJCVKWFBWAVYOC-UIXXXISESA-N
• INCHI: 1S/C21H22N6O.C4H4O4/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20;5-3(6)1-2-4(7)8/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,19-;/m1./s1
• Isómeros SMILES: CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N.C(=C\C(=O)O)\C(=O)O
• PubChem CID: 122640033
• Peso molecular: 490.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Benzimidazoles Benzonitriles Aralkylamines Unsaturated fatty acids Piperidines Dicarboxylic acids and derivatives Imidazoles Heteroaromatic compounds Ureas Trialkylamines Nitriles Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: N-phenylurea - Benzimidazole - Benzonitrile - Aralkylamine - Fatty acyl - Fatty acid - Unsaturated fatty acid - Piperidine - Dicarboxylic acid or derivatives - Heteroaromatic compound - Imidazole - Azole - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 49.05, Max Conc. mM: 100
• Peso molecular: 490.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 490.196 Da
• Monoisotopic Mass: 490.196 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3