Duloxetine-d7 , CAS No.919514-01-5

CAS: 919514-01-5 Cat. No.: D648475 분자식: C₁₈H₁₂D₇NOS 분자량: 304.46

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Duloxetine-d 7 ((S)-Duloxetine-d 7 ) is the deuterium labeled Duloxetine. Duloxetine is a serotonin-norepinephrine reuptake inhibitor with a Ki of 4.6 nM, used for treatment of major depressive disorder and generalized anxiety disorder (GAD).

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

생화학 및 생리적 메커니즘

Duloxetine-d 7 ((S)-Duloxetine-d 7 ) is the deuterium labeled Duloxetine. Duloxetine is a serotonin-norepinephrine reuptake inhibitor with a Ki of 4.6 nM, used for treatment of major depressive disorder and generalized anxiety disorder (GAD).

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
• IUPAC Name: (3S)-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
• InChIKey: ZEUITGRIYCTCEM-KGAVXYHHSA-N
• INCHI: 1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1/i2D,3D,4D,6D,7D,8D,9D
• 이성체 SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C(=C2O[C@@H](CCNC)C3=CC=CS3)[2H])[2H])[2H])[2H])[2H]
• 분자량: 304.46
• Reaxy-Rn: 8842375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8842375&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Phenol ethers Aralkylamines Alkyl aryl ethers Thiophenes Heteroaromatic compounds Dialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Phenol ether - Alkyl aryl ether - Aralkylamine - Thiophene - Heteroaromatic compound - Organoheterocyclic compound - Secondary amine - Ether - Secondary aliphatic amine - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

화학 및 물리적 특성

• 분자량: 304.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 304.163 Da
• Monoisotopic Mass: 304.163 Da
• Topological Polar Surface Area: 49.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 312.000
• Isotope Atom Count: 7
• Defined Atom Stereocenter Count: 1
• 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