Diclofensine - ≥97% , CAS No.67165-56-4

CAS: 67165-56-4 Cat. No.: D694238 Molecular Weight: 322.24 PubChem CID: 68871

GRADE & PURITY ≥97%

Synonyms

Ro 8-4650 | 4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Diclofensine(Ro-8-4650) is a potent inhibitor of monoamine reuptake, blocking the uptake of dopamine, noradrenaline, and serotonin by rat brain synaptosomes with IC50 values of 0.74, 2.3, and 3.7 nM, respectively.

Specifications

Synonyms

Ro 8-4650 | 4-(3, 4-dichlorophenyl)-7-methoxy-2-methyl-1, 2, 3, 4-tetrahydroisoquinoline

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: 4-(3,4-dichlorophenyl)-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
• InChIKey: ZJDCGVDEEHWEIG-UHFFFAOYSA-N
• INCHI: 1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3
• Isomeric SMILES: CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl
• PubChem CID: 68871
• Molecular Weight: 322.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines
      • Subclass 4-phenyltetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: 4-phenyltetrahydroisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-phenyltetrahydroisoquinolines
• Alternative Parents: Dichlorobenzenes Anisoles Aralkylamines Alkyl aryl ethers Aryl chlorides Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenyltetrahydroisoquinoline - Anisole - 1,2-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organochloride - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety.
• 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)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Adra1b Adrenergic receptor alpha-1 (5652 Activities)

Discover Target: Adra1b

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

Htr2b Serotonin 2 (5-HT2) receptor (2078 Activities)

Discover Target: Htr2b

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

Htr1b Serotonin 1 (5-HT1) receptor (408 Activities)

Discover Target: Htr1b

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 322.200 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 321.069 Da
• Monoisotopic Mass: 321.069 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 354.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1