기본 정보
- CAS
802539-81-7- 표준 SMILES
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2- InChIKey
RXZMYLDMFYNEIM-UHFFFAOYSA-N- 분자식
- C25H32N8O
- 평균 분자량
- 460.6 g/mol
- 단동위원소 질량
- 460.26990764
개요
Milciclib Maleate is under investigation in clinical trial NCT01301391 (Study of Oral PHA-848125AC in Patients With Malignant Thymoma Previously Treated With Multiple Lines of Chemotherapy).
이름 및 식별자
- 우선 이름
- N,1,4,4-Tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxamide
- IUPAC
- N,1,4,4-tetramethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxamide
- 영어명
- PHA-848125
- 분자식
- C25H32N8O
- 분자량
- 460.57
이름 및 동의어
n,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1h-pyrazolo(4,3-h)quinazoline-3-carboxamideN,1,4,4-tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamideN,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}-4,5-Dihydro-1h-Pyrazolo[4,3-H]quinazoline-3-CarboxamideRefChem:926384Milciclib802539-81-7PHA-848125PHA 848125Milciclib [INN]Milciclib (PHA-848125)4,5-dihydro-N,1,4,4-tetramethyl-8-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-1H-Pyrazolo[4,3-h]quinazoline-3-carboxamideN,1,4,4-tetramethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrazolo[4,3-h]quinazoline-3-carboxamide
이름 더 보기
PHA-84812PHA-848125 USP/EP/BPPHA-848125 (Milciclib)Milciclib, 10 mM in DMSO4,5-Dihydro-N,1,4,4-tetramethyl-8-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-1H-pyrazolo[4,3-h]N,1,4,4-tetramethyl-8-(4-(4-methylpiperazin-1-yl)phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 91.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 718
물리화학적 성질
- 녹는점
- 190 °C · 190 °C
- 밀도
- 1.33 · 1.33
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 23.05 mg/mL · ≥23.05 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.44 · 14.44±0.40(Predicted)
- 색상
- Light yellow to yellow
- InChIKey
- RXZMYLDMFYNEIM-UHFFFAOYSA-N
- SMILES
- N1=C2C(CC(C)(C)C3C(C(NC)=O)=NN(C)C=32)=CN=C1NC1=CC=C(N2CCN(C)CC2)C=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
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
개요PHA-848125 is an ATP-competitive inhibitor of cyclin-dependent kinases (Cdks) that potently inhibits Cdk2/cyclin A (IC50 = 45 nM). It is at least 3-fold less potent at Cdks 1, 3, 4, 5, and 7. PHA-848125 is orally available and displays efficacy in suppressing the growth of cancer cells or tumor xenografts in animals.
용도PHA-848125 is a cyclin dependent kinase (CDK) inhibitor. Oral PHA-848125 showed antitumor activity via dual targeting of cyclin-dependent kinase and tropomyosin receptor kinase families in human carcinoma cell and xenografted mouse model of carcinoma.
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