기본 정보
- CAS
1627856-64-7- 표준 SMILES
CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1- InChIKey
IDXKJSSOUXWLDB-UHFFFAOYSA-N- 분자식
- C22H21F4N3O4
- 평균 분자량
- 467.4 g/mol
이름 및 식별자
- 우선 이름
- Gsk-3179106
- IUPAC
- 2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
- 영어명
- RET Kinase inhibitor 1
- 분자식
- C22H21F4N3O4
- 분자량
- 467.41
이름 및 동의어
GSK3179106GSK-3179106DY8BBK4G3CUNII-DY8BBK4G3C4-(4-Ethoxy-1,6-dihydro-6-oxo-3-pyridinyl)-2-fluoro-N-(5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl)benzeneacetamideBenzeneacetamide, 4-(4-ethoxy-1,6-dihydro-6-oxo-3-pyridinyl)-2-fluoro-N-(5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl)-RefChem:1445211627856-64-72-(4-(4-ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl)-N-(5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl)acetamideRET Kinase inhibitor 12-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide2-[4-(4-Ethoxy-6-oxo-1,6-dihydropyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)isoxazol-3-yl]acetamide
이름 더 보기
PCC-1CS-2597G414201] GSK3179106c-RET inhibitor GS3179106GSK3179106, 10 mM in DMSOBenzeneacetamide, 4-(4-ethoxy-1,6-dihydro-6-oxo-3-pyridinyl)-2-fluoro-N-[5-(2,2,2-trifluoro-1,1-dimethylethyl)-3-isoxazolyl]-syndrome,post-inflammatory,visceral,stress-induced,irritable,RET,Inhibitor,bowel,hypersensitivity,orally,GSK 3179106,inhibit,IBS,GSK3179106,GSK-3179106
MFCD30747847orb1226027orb1301746CHEMBL3355009SCHEMBL16055027SCHEMBL31060944C22H21F4N3O4GLXC-20190
데이터베이스 식별자
- CAS
1627856-64-7、1884420-19-2- PubChem CID
- 78427026
- ChEMBL
CHEMBL3355009- UNII
- DY8BBK4G3C
- EC Number
- 826-789-9
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 93.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 812
물리화학적 성질
- 끓는 점
- 670.1 · 670.1±55.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 81 · DMSO:81.0(Max Conc. mg/mL);173.29(Max Conc. mM)DMSO:PBS (pH 7.2) (1:3):0.25(Max Conc. mg/mL);0.53(Max Conc. mM)Ethanol:15.5(Max Conc. mg/mL);33.16(Max Conc. mM)
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 10.3 · 10.30±0.10(Predicted)
- 색상
- White to off-white
- InChI
- 1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31)
- InChIKey
- IDXKJSSOUXWLDB-UHFFFAOYSA-N
- SMILES
- FC(F)(F)C(C)(C)c1[o]nc(c1)NC(=O)Cc2c(cc(cc2)c3c[nH][c](cc3OCC)=O)F
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P280, P318, P405, 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.
유해성 정보
Hazard Classes and CategoriesRepr. 2 (100%)
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요GSK3179106 is an inhibitor of rearranged during transfection (RET) kinase (IC50 = 0.4 nM). It is selective for RET kinase over VEGF receptor 2 (VEGFR2/KDR; IC50 = 109 nM). GSK3179106 reduces the number of abdominal contractions induced by colorectal distension in acetic acid-sensitized rats when administered at a dose of 10 mg/kg twice per day.
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