Atibeprone , CAS No.153420-96-3

CAS: 153420-96-3 Cat. No.: A668118 Formula: C₁₇H₁₈N₂O₃S Molecular Weight: 330.4 PubChem CID: 179342

Synonyms

Atibeprone|Atibeprone [INN]|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|7-((5-Isopropyl-1,3,4 thiadiazol-2-yl)methoxy)-3,4-dimethylcoumarin|7-(5-Isopropyl-[1,3,4]thiadiazol-2-ylmethoxy)-3,4-dimethyl-chromen-2-one

Storage

Room temperature

Specifications

Synonyms

Atibeprone | Atibeprone [INN] | 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 | 7-((5-Isopropyl-1,3,4 thiadiazol-2-yl)methoxy)-3,4-dimethylcoumarin | 7-(5-Isopropyl-[1,3,4]thiadiazol-2-ylmethoxy)-3,4-dimethyl-chromen-2-one

Storage

Room temperature

Action Type

INHIBITOR

Product Properties

ALogP

3.3

Names and Identifiers

Canonical Smiles

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

Isomeric SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=NN=C(S3)C(C)C)C

PubChem CID

179342

Molecular Weight

330.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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

Associated Targets(Human)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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