둘록세틴

둘록세틴 · DULOXETIN · DULOXETINE HCI · DULOXETINE-D3 · (S)-DULOXETINE · (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine · CS-559 · DULOXETINE

https://huagongshe.com/ko/chemical/60835

식별자 및 물리적 특성

CAS No.	116539-59-4
분자식	C18H19NOS
평균 분자량	297.4 g/mol
단동위원소 질량	297.11873523 g/mol
SMILES	CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey	ZEUITGRIYCTCEM-KRWDZBQOSA-N
PubChem CID	60835
ChEMBL	CHEMBL1175
ChEBI	CHEBI:36795
EC No.	601-438-0
DTXSID	DTXSID6048385
현지명	둘록세틴

화학 및 물리적 성질

XLogP	4.3
극성 표면적	49.5
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	6
무거운 원자 수	21
형식 전하	0
복잡도	312
물질 분류	Pharmaceutical
의약품	Pharmaceuticals -> Used in SwitzerlandPharmaceuticals -> AntidepressantPharmaceuticals -> Listed in ZINC15
LogP(분배 계수)	4
용해도	2.96e-03 g/LDMSO에 용해됨
인화점	9.7 °C (49.5 °F) - closed cup
Human Drugs	Antidepressants -> Serotonin-noradrenaline reuptake inhibitors (SNRI)Breast FeedingLactationMilk, HumanAntidepressive AgentsSerotonin-Norepinephrine Reuptake InhibitorsEMA approved medicines: Human medicine
Physical Description	Solid
Stability/Shelf Life	Stable under recommended storage conditions.
Dissociation Constants	White to slightly brownish white solid. pKa in dimethylformamide:water (66:34) = 9.6 Slightly soluble in water /Duloxetine hydrochloride/
Collision Cross Section	171.4 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: Antidepressants]171 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]170.74 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
끓는 점	466.2±40.0 °C(Predicted)
밀도	1.158±0.06 g/cm3(Predicted)
저장 조건	Store at -20°C
물리적 상태	Oil
pKa(산도 계수)	10.02±0.10(Predicted)
색상	Light brown to yellow
BCS Class	2
InChI	InChI=1/C18H19NOS.ClH/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,11-12H2,1H31H/t17-/s3
InChIKey	BFFSMCNJSOPUAY-VOPAOICTNA-N
SMILES	C1(=CC=CS1)[C@H](CCNC)OC1=CC=CC2=CC=CC=C12.Cl \|&1:5,r\|
EPA	2-Thiophenepropanamine, N-methyl-?-(1-naphthalenyloxy)-, (?S)- (116539-59-4)

안전 및 규제

GHS 분류	WarningH351 (100%): Suspected of causing cancer [Warning Carcinogenicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]
FDA 요건	The Approved Drug Products with Therapeutic Equivalence Evaluations identifies currently marketed prescription drug products, including duloxetine hydrochloride, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Duloxetine hydrochloride/
Hazard Classes and Categories	Carc. 2 (100%)
Hazardous Reactivities and Incompatibilities	Incompatible materials: Acids, Oxidizing agents, Alkali metals, Strong oxidizing agents, Strong acids, Acid chlorides, Acid anhydrides, Reducing agents, Strong reducing agents, Phosphorus halides
소화 절차	Advice for firefighters: Wear self-contained breathing apparatus for firefighting if necessary.Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
보관 조건	Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature -20 °C
정리 방법	ACCIDENTAL RELEASE MEASURES. Personal precautions, protective equipment and emergency procedures: Wear respiratory protection. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to form explosive concentrations. Vapours can accumulate in low areas.Environmental precautions: Prevent further leakage or spillage if safe to do so. Do not let product enter drains.Methods and materials for containment and cleaning up: Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations.

용도

역사

Duloxetine is a second-generation antidepressant. Its mechanism of action involves inhibiting the reuptake of serotonin and norepinephrine by neurons, thereby increasing the concentration of these two neurotransmitters in the synaptic cleft, thus improving mood and relieving pain.Initial Approval (2004): Cymbalta was initially approved for the treatment of major depressive disorder (MDD). In the same year, it also received approval for the treatment of diabetic peripheral neuropathy (DPNP), making it a unique drug capable of simultaneously addressing two common and frequently co-occurring conditions: depression and neuropathic pain.Expansion of Indications: Subsequently, Eli Lilly expanded its indications through clinical trials, making it a multi-functional drug. The most significant expansions include generalized anxiety disorder (GAD) (2007), fibromyalgia (2008), and chronic musculoskeletal pain (2010). The approval of these indications secured Cymbalta a significant position in the pain management market, making it one of Eli Lilly's blockbuster drugs.Patent Expiration (2013): In December 2013, Cymbalta's primary patent in the United States expired, a phenomenon known as the "patent cliff." Following the patent expiration, the FDA quickly approved several generic versions (generic name: duloxetine), leading to a significant drop in sales, but also enabling wider use of the drug at a lower price.

용도

Antidepressant.

일반 설명

Duloxetine (Cymbalta) is a newer antidepressant. It islargely like venlafaxine, which is an SNERI (selective norepinephrinereuptake inhibitor).