기본 정보
- 표준 SMILES
COc1c(C)cnc(Cn2cc(C#CCCOP(=O)(O)O)c3c(Cl)nc(N)nc32)c1C- InChIKey
BMZGPNGECPQAGB-UHFFFAOYSA-N- 분자식
- C19H21ClN5O5P
- 평균 분자량
- 465.8 g/mol
개요
Hsp90 Inhibitor BIIB028 is a small-molecule inhibitor of heat shock protein (Hsp) 90 with potential antineoplastic activity. Hsp90 inhibitor BIIB028 blocks the binding of oncogenic client proteins to Hsp90, which may result in the proteasomal degradation of these proteins and so the inhibition of tumor cell proliferation. Hsp90 is a molecular chaperone that plays a key role in the conformational maturation of oncogenic signaling proteins, such as Her2/Erbb2, Akt, Raf1, Bcr-Abl, and mutated p53, in addition to other molecules involved in cell cycle regulation and immune responses.
이름 및 식별자
- 우선 이름
- Biib-028
- IUPAC
- 4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl dihydrogen phosphate
이름 및 동의어
BIIB-028UNII-KD4GWWK5974-(2-Amino-4-chloro-7-((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)pyrrolo(2,3-d)pyrimidin-5-yl)but-3-ynyl dihydrogen phosphate3-Butyn-1-ol, 4-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)-7H-pyrrolo(2,3-d)pyrimidin-5-yl)-, 1-(dihydrogen phosphate)RefChem:119786Hsp90 Inhibitor BIIB028BIIB028911398-13-5KD4GWWK597SCHEMBL327150orb1741097CHEMBL4297359
이름 더 보기
BMZGPNGECPQAGB-UHFFFAOYSA-NGLXC-15054CF3647HY-12933T683834-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-ynyl dihydrogen phosphate4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl dihydrogen phosphate
데이터베이스 식별자
- CAS
911398-13-5- PubChem CID
- 57713852
- ChEMBL
CHEMBL4297359- UNII
- KD4GWWK597
- Nikkaji
- J3.354.009D
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 146 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 729
관련 반응
1건
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