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Selinexor

HCID 71481097
새 노트새 반응견적 요청하기인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
1393477-72-9
표준 SMILES
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1
InChIKey
DEVSOMFAQLZNKR-RJRFIUFISA-N
분자식
C17H11F6N7O
평균 분자량
443.3 g/mol
단동위원소 질량
443.09292697

개요

Selinexor is a member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1Z)-3-oxo-3-[2-(pyrazin-2-yl)hydrazinyl]prop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is a prescription medicine approved for the treatment of adult patients with relapsed or refractory diffuse large B-cell lymphoma. It has a role as an exportin 1 inhibitor, an antineoplastic agent, an anti-inflammatory agent and an apoptosis inducer. It is a hydrazide, a member of triazoles, a member of pyrazines, an enamide and a member of (trifluoromethyl)benzenes.

이름 및 식별자

우선 이름
Selinexor
IUPAC
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
영어명
Selinexor
분자식
C17H11F6N7O
분자량
443.31

이름 및 동의어

Selinexor1393477-72-9KPT-330Xpovioselinexorum(Z)-3-(3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-(pyrazin-2-yl)acrylohydrazide31TZ62FO8F(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazideDTXSID8010260132-Propenoic acid, 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-, 2-(2-pyrazinyl)hydrazide, (2Z)-(2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)prop-2-enehydrazide2-Propenoic acid, 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl]-, 2-(2-pyrazinyl)hydrazide, (2Z)-
이름 더 보기
CS-1056AloradineSelinexorbKPT330KPT 330KPT330,SelinexorKPT-330 USP/EP/BPSelinexor (KPT-330)
(2Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-(pyrazin-2-yl)prop-2-enehydrazide(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1,2,4-triazol-1-yl)-N'-pyrazin-2-ylprop-2-enehydrazideRefChem:57435SINE KPT-330ATG-010L01XX66DTXCID801510264CRM1 Nuclear Export Inhibitor KPT-330

물성

구조 계산 물성

XLogP
3
극성 표면적
97.6 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
12
회전 가능 결합 수
5
무거운 원자 수
31
형식 전하
0
복잡도
621

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Antineoplastic and immunomodulating agents -> Antineoplastic agents

Pharmaceuticals -> Listed in ZINC15

Solubility20mg/mL
Human Drugs · 4건

Breast Feeding; Lactation; Milk, Human; Antineoplastic Agents

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

물리화학적 성질

밀도
1.55 · 1.55±0.1 g/cm3(Predicted)
저장 조건
-20 °C · -20°C
용해도
DMSO에 용해됩니다(최대 25mg/ml). 또는 에탄올(최대 25 mg/ml)
산도 계수 (pKa)
9.74 · 9.74±0.43(Predicted)
물리적 상태
고체
색상
회백색
안정성
1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO 또는 에탄올 용액은 -20°에서 최대 2개월 동안 보관할 수 있습니다.
InChI
InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
InChIKey
DEVSOMFAQLZNKR-RJRFIUFISA-N

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

독성 정보

Hepatotoxicity · 1건

In prelicensure open label trials of selinexor in a total of 202 patients with advanced, refractory or relapsed multiple myeloma, serum ALT elevations arose in 8.4% of treated subjects and were above 5 times the ULN in 2.5%. The timing and character of the elevations were not described, but no patient developed raised serum enzymes with jaundice or symptoms. Since approval and general availability of selinexor, there have been no published reports of clinically apparent liver injury attributed to its use.

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Selinexor

Ambiguous-DILI-concern

4

Adverse reactions

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

안전 데이터

신호 어
Warning
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

약리 정보

ATC Code · 2건

L - Antineoplastic and immunomodulating agents

QL - Antineoplastic and immunomodulating agents

Protein BindingSelinexor is 95% bound to plasma proteins.
PharmacodynamicsSelinexor causes cell cycle arrest and apoptosis in cancer cells.
Mechanism of Action · 1건

Selinexor binds to and inhibits exportin-1 (XPO1). XPO1 is a nuclear exporter protein which contains a pocket to which nuclear proteins can bind. When complexed with these proteins and Ran, activated through guanosine triphosphate (GTP) binding, the XPO1-protein-Ran-GTP complex is able to exit the nucleus through a nuclear pore. Once outside, GTP is hydrolyzed and the complex dissociates. The inhibition of this process in cancer cells allows the targets of XPO1, many of which are tumor suppressors, to collect in the nucleus and result in increased transcription of tumor suppressor genes. Tumor suppressor proteins known to be affected by XPO1 inhibition include p53, p73, adenomatous polyposis coli, retinoblastoma, forkhead box protein O, breast cancer 1, nucleophosmin, and merlin. Regulators of cell cycle progression are also affected, namely p21, p27, galectin-3, and Tob. Inhibitor of NFκB also collects in the nucleus as a result leading to reduced activity of NFκB, a known contributor to cancer. XPO1 participates in the formation of a complex with eukaryotic initiation factor 4E and contributes to the transport of messenger RNA for several oncegenes including cell cycle promotors, cyclin D1, cyclin E, and CDK2/4/6, as well as antiapoptotic proteins, Mcl-1 and Bcl-xL. These wide ranging changes in protein expression and gene transcription culminate in cell cycle arrest and the promotion of apoptosis in cancer cells.

Biological Half-LifeSelinexor has a mean half-life of elimination of 6-8 hours.
Metabolism/Metabolites · 1건

Selinexor is known to be metabolized through CYP3A4, UDP‐glucuronosyltransferases, and glutathione S-transferases although the metabolite profile has yet to be characterized in published literature. The primary metabolites found in urine and plasma are glucuronide conjugates.

공급사

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공개 문의

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관련 반응

3건
반응 기록 만들기
HRID 1465871 반응식
HRID 1465871생성물로uspto-grants-2015_04
HRID 1500356 반응식
HRID 1500356생성물로uspto-grants-2015_12
HRID 1523330 반응식
HRID 1523330생성물로uspto-grants-2015_07

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
1393477-72-9
PubChem CID
71481097
DTXSID
DTXSID801026013
ChEMBL
CHEMBL3545185
ChEBI
CHEBI:229764
UNII
31TZ62FO8F
EC Number
811-475-6
Nikkaji
J3.376.149J
SMILES
C(NNC1=NC=CN=C1)(=O)/C=C\N1C=NC(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=N1
FDA Pharmacological Classification · 6건

31TZ62FO8F

SELINEXOR

Established Pharmacologic Class [EPC] - Nuclear Export Inhibitor

Mechanisms of Action [MoA] - Nuclear Export Inhibitors

Selinexor is a Nuclear Export Inhibitor. The mechanism of action of selinexor is as a Nuclear Export Inhibitor.

SELINEXOR

Absorption, Distribution and Excretion · 3건

A single 80 mg dose of selinexor produces a mean Cmax of 680 ng/mL and a mean AUC of 5386 ng*h/mL. This relationship is dose proportion over the range of 3-85 mg/m2 which encompasses the range of 0.06-1.8 times the approved dosage. The official FDA labeling reports the Tmax as 4 hours but phase 1 studies have found a range of 2-4 hours. Administering selinexor with food, either a high or low fat meal, results in an increase in the AUC of approximately 15-20% but this is not expected to be clinically significant.

The mean apparent volume of distribution is 125 L. A phase 1 study reported mean apparent volumes of distribution ranging from 1.9-2.9 L/kg in their investigation of food and formulation effects.

Selinexor has a mean apparent clearance of 17.9 L/h.

응용 분야

용도KPT 330 is a chromosome maintenance protein 1 (CRM1) inhibitor. KPT 330 suppresses downstream effectors of B-cell activation, proliferation and migration in chronic lymphocytic leukemia cells.

상·하류 제품 정보

상류 원료

3,5-Bis(trifluoromethyl)benzonitrile2-Hydrazinopyrazine3,5-DI(트리플루오로메틸)벤젠-1-카보티오아미드(Z)-3-(3-(3,5-bis(trifluoroMethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid초산에틸아세토나이트릴N-(3-디메틸아미노프로필)-N'-에틸카르보디이미드염산염3,5-Di(trifluoromethyl)benzamide(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate

하류 제품

3-(3,5-비스(트리플루오로메틸)페닐)-1H-1,2,4-트리아졸