Atibeprone , CAS No.153420-96-3

CAS: 153420-96-3 Cat. No.: A668118 Formule: C₁₇H₁₈N₂O₃S Poids moléculaire: 330.4 PubChem CID: 179342

Synonyms

Atibeprone | Atibeprone [INN] | PZV3P03F1U | 3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one | 7-((5-Isopropyl-1,3,4-thiadiazol-2-yl)methoxy)-3,4-dimethylcoumarin | UNII-PZV3P03F1U | DTXSID00165325 | BDBM50282506 | Q4815762 | Z2

Storage

Room temperature

Specifications

Synonymes

Atibeprone | Atibeprone [INN] | PZV3P03F1U | 3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one | 7-((5-Isopropyl-1,3,4-thiadiazol-2-yl)methoxy)-3,4-dimethylcoumarin | UNII-PZV3P03F1U | DTXSID00165325 | BDBM50282506 | Q4815762 | Z2

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Propriétés du produit

• ALogP: 3.3

Noms et identifiants

• Sourires canoniques: CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C
• IUPAC Name: 3,4-dimethyl-7-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one
• InChIKey: HQTNJPCZUQAYAB-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3
• Isomères SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C
• PubChem CID: 179342
• Poids moléculaire: 330.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Benzenoids Thiadiazoles Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Lactone - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 330.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 330.104 Da
• Monoisotopic Mass: 330.104 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 494.000
• 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