AZ044 , CAS No.1800017-49-5

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

Storage

Room temperature

사양

보관 조건

Room temperature

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

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)

이성체 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
    • 분류 Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

Discover Target: PIK3CD

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

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

Discover Target: PIK3CG

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

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

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

관련 대상(비인간)

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

Discover Target: PIK3CA

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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