Gsk-2636771
기본 정보
- CAS
1372540-25-4- 표준 SMILES
Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F- InChIKey
XTKLTGBKIDQGQL-UHFFFAOYSA-N- 분자식
- C22H22F3N3O3
- 평균 분자량
- 433.4 g/mol
- 단동위원소 질량
- 433.16132622
개요
GSK2636771 has been used in trials studying the treatment of CANCER, LYMPHOMA, Solid Neoplasm, Recurrent Solid Neoplasm, and Advanced Malignant Neoplasm, among others.
이름 및 식별자
- 우선 이름
- Gsk-2636771
- IUPAC
- 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
- 영어명
- GSK2636771
- 분자식
- C22H22F3N3O3
- 분자량
- 433.42
이름 및 동의어
GSK26367711372540-25-4GSK-2636771DW94IAT0LSGSK 26367712-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acidDTXSID101601242-Methyl-1-((2-methyl-3-(trifluoromethyl)phenyl)methyl)-6-(4-morpholinyl)-1H-benzimidazole-4-carboxylic acid2-Methyl-1-((2-methyl-3-(trifluoromethyl)phenyl)methyl)-6-morpholino-benzimidazole-4-carboxylic acid2-Methyl-1-[[2-Methyl-3-(trifluoroMethyl)phenyl]Methyl]-6-(4-Morpholinyl)-1H-benziMidazole-4-carboxylic acid2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(4-morpholinyl)-1H-benzimidazole-4-carboxylic acid2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(morpholin-4-yl)-1H-1,3-benzodiazole-4-carboxylic acid
이름 더 보기
CS-357GSK 2636771BGSK2636771casGSK2636771 ，S8002GSK2636771 USP/EP/BPGSK2636771/GSK-2636771GSK2636771, 10 mM in DMSOGSK 2636771 dihydrochloridePI3Kβ-selective inhibitor GS2636771
2-methyl-1-((2-methyl-3-(trifluoromethyl)phenyl)methyl)-6-(morpholin-4-yl)-1H-1,3-benzodiazole-4-carboxylic acid2-methyl-1-((2-methyl-3-(trifluoromethyl)phenyl)methyl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholino-benzimidazole-4-carboxylic acidRefChem:144516DTXCID9082615PI3K-beta Inhibitor GSK26367712-methyl-1-(2-methyl-3-(trifluoromethyl)benzyl)-6-morpholino-1H-benzo[d]imidazole-4-carboxylic acidMFCD22417098
데이터베이스 식별자
- CAS
1372540-25-4- PubChem CID
- 56949517
- DTXSID
DTXSID10160124- ChEMBL
CHEMBL3188551- UNII
- DW94IAT0LS
- Nikkaji
- J3.769.631E
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 67.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 643
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 225 °C · >225°C (dec.)
- 끓는 점
- 641.3 · 641.3±55.0 °C(Predicted)
- 밀도
- 1.38 · 1.38
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- -2.7 · -2.70±0.30(Predicted)
- 물리적 상태
- 고체
- 색상
- 옅은 노랑
- InChI
- InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
- InChIKey
- XTKLTGBKIDQGQL-UHFFFAOYSA-N
- SMILES
- C1(C)N(CC2=CC=CC(C(F)(F)F)=C2C)C2=CC(N3CCOCC3)=CC(C(O)=O)=C2N=1
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
약리 정보
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Agents that inhibit PROTEIN KINASES.
응용 분야
개요GSK2636771 is a potent, orally bioavailable, adenosine triphosphate-competitive, selective inhibitor of PI3Kβ with an apparent Ki value of 0.89 nmol/L (IC50 = 5.2 nmol/L), >900-fold selectivity over p110α and p110γ, and >10-fold selectivity over p110δ isoforms, while sparing other PI3K superfamily kinases[1-2].
용도GSK2636771 is a potent, orally bioavailable, PI3Kβ-selective inhibitor, sensitive to PTEN null cell lines.
상·하류 제품 정보
상류 원료
관련 반응
17건
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