Pelitinib

HCID 6445562

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기본 정보

CAS: 257933-82-7
표준 SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
분자식: C24H23ClFN5O2
평균 분자량: 467.9 g/mol
단동위원소 질량: 467.1524308

이름 및 식별자

우선 이름: Pelitinib
IUPAC: (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
영어명: PELITINIB
분자식: C24H23ClFN5O2
분자량: 467.92

이름 및 동의어

Pelitinib257933-82-7EKB-569EKB 569WAY-EKB 569WAY-EKB-569X5DWL380Z6EKI 569(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamideCHEBI:38927NSC7297422-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-, (2E)-

이름 더 보기

Pelitinib(EKB-569)WAY172569WAY 172569WAY-172569Pelitinib, >=98%EKB-569 PelitinibPeritinib/Belitinib257933-82-7 PELITINIB

(2E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamideDTXSID90870294pelitinibum(E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)-4-dimethylaminobut-2-enamide(E)-N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-dimethylaminobut-2-enamide2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-, (2E)-RefChem:859187DTXCID501509478

데이터베이스 식별자

CAS: 257933-82-7
PubChem CID: 6445562
ChEMBL: CHEMBL607707
ChEBI: CHEBI:38927
UNII: X5DWL380Z6
EC Number: 803-625-4
Nikkaji: J3.342.792A

물성

구조 계산 물성

XLogP: 4.5
극성 표면적: 90.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 8
무거운 원자 수: 33
형식 전하: 0
복잡도: 729

물리화학적 성질

녹는점: 173 · 173-178°C
끓는 점: 655.5 · 655.5±55.0 °C(Predicted)
밀도: 1.34 · 1.34
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도: 5 mg/mL, · DMSO: 용해성5mg/mL, 투명(가온)
산도 계수 (pKa): 12.23 · 12.23±0.43(Predicted)
물리적 상태: 가루
색상: 흰색에서 베이지색
InChIKey: WVUNYSQLFKLYNI-AATRIKPKSA-N
SMILES: Fc1c(cc(cc1)Nc2c3c(ncc2C#N)cc(c(c3)NC(=O)\C=C\CN(C)C)OCC)Cl

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 2933.59.8000
risk_code: 25
hazard_code: T
safety_code: 45
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Agents that inhibit PROTEIN KINASES.

응용 분야 · 2건

개요Pelitinib is a cyanoquinoline that irreversibly inhibits the EGFR receptor tyrosine kinase (IC50 = 39 nM). It inhibits HER2 with a much weaker potency (IC50 = 1.2 μM). By disrupting Akt and MAPK pathways, pelitinib can induce apoptosis and suppress the growth of tumor cell lines, displaying particularly strong efficacy against hepatocellular carcinoma cells (IC50s = ~2 μM).

용도Labelled Pelitinib (P218702). A tyrosine kinase inhibitor; it is used to prepare formulation for treating primary or secondary cancer.

공급사100 곳

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

LGM Pharma1-(800)-881-8210 · [email protected]

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