기본 정보
- CAS
1435488-37-1- 표준 SMILES
CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C- InChIKey
XVBGRTMNFNMINE-UHFFFAOYSA-N- 분자식
- C36H46N8O3
- 평균 분자량
- 638.8 g/mol
- 단동위원소 질량
- 638.36928736
이름 및 식별자
- 우선 이름
- Xmd17-109
- IUPAC
- 11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
- 영어명
- XMD17 109
- 분자식
- C36H46N8O3
- 분자량
- 638.8
이름 및 동의어
XMD17-1091435488-37-111-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-onecompound 26 [PMID: 24239623]compound 26 (PMID: 24239623)11-cyclopentyl-2-(2-ethoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)anilino)-5-methylpyrimido(4,5-b)(1,4)benzodiazepin-6-oneRefChem:902371110-850-5ERK5-IN-111-cyclopentyl-2-((2-ethoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-oneXMD17 109CHEMBL2381340
이름 더 보기
CS-1288XMD17-109, 10 mM in DMSO11-Cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one11-Cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-piperazin-1-yl)piperidin-1-yl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-11-Cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one XMD17-109
11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-oneC36H46N8O3VYJXMD17109GTPL9406orb1226284orb1307343SCHEMBL16065687
데이터베이스 식별자
- CAS
1435488-37-1- PubChem CID
- 71604307
- ChEMBL
CHEMBL2381340- EC Number
- 110-850-5
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 97.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,060
물리화학적 성질
- 저장 조건
- -20 °C · -20°C
- 용해도
- 31.95 mg/mL · ≥31.95 mg/mL in DMSO; insoluble in H2O; ≥86.6 mg/mL in EtOH
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- InChIKey
- XVBGRTMNFNMINE-UHFFFAOYSA-N
- SMILES
- N7(CCN(CC7)C)C1CCN(CC1)C(=O)c2cc(c(cc2)Nc3nc4[n](c6c([c]([n](c4cn3)C)=O)cccc6)C5CCCC5)OCC
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2933599590
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도ERK5-IN-1 is a potent selective ERK5 inhibitor, inhibiting EGFR-induced ERK5 autophosphorylation and ERK5 enzymatic activity. Orally bioavailable.
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