기본 정보
- CAS
1351758-81-0- 표준 SMILES
CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl- InChIKey
YEVOZZZLKJKCCD-UHFFFAOYSA-N- 분자식
- C17H20ClN5O3
- 평균 분자량
- 377.8 g/mol
개요
HG-10-102-01 is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a monocarboxylic acid amide, an aromatic ether, an organochlorine compound, an aminopyrimidine, a member of morpholines and a secondary amino compound.
이름 및 식별자
- 우선 이름
- HG-10-102-01
- IUPAC
- [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
- 영어명
- [4-[[5-Chloro-4-(MethylaMino)-2-pyriMidinyl]aMino]-3-Methoxyphenyl]-4-MorpholinylMethanone
- 분자식
- C17H20ClN5O3
- 분자량
- 377.83
이름 및 동의어
hg-10-102-01CHEBI:132509RefChem:1463861351758-81-0[4-[[5-Chloro-4-(methylamino)-2-pyrimidinyl]amino]-3-methoxyphenyl]-4-morpholinylmethanone(4-((5-Chloro-4-(methylamino)pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanoneCHEMBL2170016[4-[[5-chloro-4-(methylamino)-2-pyrimidinyl]amino]-3-methoxyphenyl]-4-morpholinyl-methanoneBDBM50396041(4-((5-chloro-4-(methylamino)-2-pyrimidinyl)amino)-3-methoxyphenyl)-4-morpholinylmethanoneMFCD28160565[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
이름 더 보기
CS-949LRRK2 INHIBITOR 1HG-10-102-01 ，S2948HG-10-102-01, 10 mM in DMSO(4-((5-chloro-4- (methylamino)pyrimidin-2-yl)amino)- 3- methoxyphenyl)(morpholino)methano neMethanone, [4-[[5-chloro-4-(methylamino)-2-pyrimidinyl]amino]-3-methoxyphenyl]-4-morpholinyl-Parkinson’s disease,Leucine-rich repeat kinase 2,inhibit,Ser910,BBB,HG 10 102 01,Radiosynthesis,Mouse embryonic fibroblast cells,Mouse Swiss 3T3 cells,MAP kinase interacting kinase,Ser935,MNK,Mitogen activated protein kinase interacting kinase,HG1010201,PET,Inhibitor,MAPK interacting kinase,HEK293 cells,LRRK2,Positron emission tomography
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 88.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 466
물리화학적 성질
- 끓는 점
- 641.1 · 641.1±65.0 °C(Predicted)
- 밀도
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 2 O; · insoluble in H2O; ≥18.9 mg/mL in DMSO; ≥7.64 mg/mL in EtOH with ultrasonic
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.6 · 4.60±0.10(Predicted)
- 색상
- White to off-white
안전 및 규제
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
응용 분야
개요HG-10-102-01 is an inhibitor of leucine-rich repeat kinase 2 (LRRK2; IC50 = 20.3 nM). It also inhibits the G2019S, A2016T, and [G2019S+A2016T] mutants of LRRK2 (IC50s = 3.2, 153, and 95.9 nM, respectively). HG-10-102-01 substantially inhibits Ser910 and Ser935 phosphorylation of both wild-type and G2019S mutant LRRK2 in cells. When given intraperitoneally, HG-10-102-01 penetrates the blood-brain barrier and inhibits phosphorylation of LRRK2 in the brain as well as the kidney and spleen.
상·하류 제품 정보
상류 원료
공급사63 곳
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
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