Naxagolide , CAS No.88058-88-2

CAS: 88058-88-2 Cat. No.: N667917 Formule: C₁₅H₂₁NO₂ Poids moléculaire: 247.33 PubChem CID: 57533

Synonyms

NAXAGOLIDE | dopazinol | Nazagolide | PHNO | Naxagolida | Naxagolide [INN] | (+)-PHNO | Naxagolidum | (+)-4-Propyl-9-hydroxynaphthoxazine | (r,r)-phno | (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol | 2H-Naphth(1,2-b)-1,4-oxazin

Storage

Room temperature

Specifications

Synonymes

NAXAGOLIDE | dopazinol | Nazagolide | PHNO | Naxagolida | Naxagolide [INN] | (+)-PHNO | Naxagolidum | (+)-4-Propyl-9-hydroxynaphthoxazine | (r,r)-phno | (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol | 2H-Naphth(1,2-b)-1,4-oxazin

Conditions de stockage de stockage

Room temperature

Type d'action

AGONIST

Propriétés du produit

ALogP

2.4

Noms et identifiants

Sourires canoniques

CCCN1CCOC2C1CCC3=C2C=C(C=C3)O

IUPAC Name

(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol

InChIKey

JCSREICEMHWFAY-HUUCEWRRSA-N

INCHI

1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14-,15-/m1/s1

Isomères SMILES

CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O

PubChem CID

57533

Poids moléculaire

247.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Morpholines Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Morpholine - Oxazinane - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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)

DRD2 Tclin D(2) dopamine receptor (2 Activities)

Discover Target: DRD2

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

DRD3 Tclin D(3) dopamine receptor (2 Activities)

Discover Target: DRD3

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

Propriétés chimiques et physiques

• Poids moléculaire: 247.330 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.157 Da
• Monoisotopic Mass: 247.157 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 284.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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