AZ044 , CAS No.1800017-49-5

CAS: 1800017-49-5 Cat. No.: A669799 Formule: C₂₄H₂₇N₃O₃S PubChem CID: 122184544

Storage

Room temperature

Spécifications

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Noms et identifiants

Sourires canoniques

OC(=O)[C@H]1CC[C@H](CNC2=NC3=C(S2)C=C(C=C3)C2=CC(=O)N(CC3CC3)C=C2)CC1

IUPAC Name

4-[[[6-[1-(cyclopropylmethyl)-2-oxopyridin-4-yl]-1,3-benzothiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

InChIKey

LCUPEZBPGVQFLN-UHFFFAOYSA-N

INCHI

1S/C24H27N3O3S/c28-22-12-19(9-10-27(22)14-16-1-2-16)18-7-8-20-21(11-18)31-24(26-20)25-13-15-3-5-17(6-4-15)23(29)30/h7-12,15-17H,1-6,13-14H2,(H,25,26)(H,29,30)

Isomères SMILES

C1CC(CCC1CNC2=NC3=C(S2)C=C(C=C3)C4=CC(=O)N(C=C4)CC5CC5)C(=O)O

PubChem CID

122184544

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Benzothiazoles Secondary alkylarylamines Pyridinones Dihydropyridines Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Lactams Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - 1,3-benzothiazole - Secondary aliphatic/aromatic amine - Pyridinone - Dihydropyridine - 1,3-thiazol-2-amine - Benzenoid - Hydropyridine - Heteroaromatic compound - Thiazole - Azole - Amino acid - Lactam - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - 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
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

Cibles associées (humaines)

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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PI4KA Tchem PI4-kinase alpha subunit (184 Activities)

Discover Target: PI4KA

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

PI4KB Tchem PI4-kinase beta subunit (1593 Activities)

Discover Target: PI4KB

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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Cibles associées (non humaines)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 437.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 437.177 Da
• Monoisotopic Mass: 437.177 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 757.000
• 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