기본 정보
- CAS
1373215-15-6- 표준 SMILES
CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1- InChIKey
NDEBZCZEAVMSQF-GOTSBHOMSA-N- 분자식
- C25H29FN4O5
- 평균 분자량
- 484.5 g/mol
- 단동위원소 질량
- 484.21219825
이름 및 식별자
- 우선 이름
- N-((3R,4S)-3,4-Dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluorobenzamide
- IUPAC
- [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate
- 현지명
- Z-FL-코초
- 영어명
- Z-FL-COCHO
- 분자식
- C25H29FN4O5
- 분자량
- 484.52
이름 및 동의어
1373215-15-6LY3000328LY 3000328Z-FL-COCHOLY-3000328SCHEMBL26187381210T8CX6K(3R,4S)-4-(4-fluorobenzamido)-6-(4-(oxetan-3-yl)piperazin-1-yl)chroman-3-yl methylcarbamateMFCD28502827UNII-1210T8CX6K[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamateCHEMBL3342553
이름 더 보기
Z-FL-코초CATHEPSIN S INHIBITORLY 3000328, 10 mM in DMSOLY3000328，Cathepsin S inhibitorCATHEPSIN S INHIBITORCathepsin,LY3000328,LY 3000328,Inhibitor,LY-3000328,inhibit((3R,4S)-4-((4-FLUOROBENZOYL)AMINO)-6-(4-(OXETAN-3-YL)PIPERAZIN-1-YL)CHROMAN-3-YL)N-METHYLCARBAMATE
EX-A2231AKOS030526459N-((3R,4S)-3,4-Dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluorobenzamideC72497Benzamide, N-((3R,4S)-3,4-dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluoro-(3R,4S)-4-(4-Fluorobenzamido)-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl methylcarbamate(3r,4s)-4-[(4-Fluorobenzoyl)amino]-6-[4-(Oxetan-3-Yl)piperazin-1-Yl]-3,4-Dihydro-2h-Chromen-3-Yl MethylcarbamateN-[(3R,4S)-3,4-Dihydro-3-[[(methylamino)carbonyl]oxy]-6-[4-(3-oxetanyl)-1-piperazinyl]-2H-1-benzopyran-4-yl]-4-fluorobenzamide
데이터베이스 식별자
- CAS
1373215-15-6- PubChem CID
- 67475270
- DTXSID
DTXSID40737323- ChEMBL
CHEMBL3342553- UNII
- 1210T8CX6K
- EC Number
- 188-311-9
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 92.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 739
물리화학적 성질
- 끓는 점
- 701.6 · 701.6±60.0 °C(Predicted)
- 밀도
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 24.25 mg/mL · ≥24.25 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 12.5 · 12.50±0.46(Predicted)
- 색상
- White to off-white
- InChIKey
- NDEBZCZEAVMSQF-GOTSBHOMSA-N
- SMILES
- C(N[C@H]1C2=CC(N3CCN(C4COC4)CC3)=CC=C2OC[C@@H]1OC(NC)=O)(=O)C1=CC=C(F)C=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2934999090
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요LY3000328 is a potent cathepsin S inhibitor (IC50 = 7.7 nM for the human enzyme). It is selective for cathepsin S over cathepsin L, K, B, and V (IC50s = >10,000, >10,000, 4,390, and 21,500 nM, respectively). LY3000328 (1-30 mg/kg) reduces aortic diameter in a mouse model of calcium chloride-induced abdominal aortic aneurysm.
용도LY 3000328 is a cathepsin S inhibitor for treatment of abdominal aortic aneurysm. Further provides methods for treating plaque instability, atherosclerosis, or autoimmune disorders such as rheumatoid arthritis, psoriasis, and lupus comprising administering a therapeutically effective amount of a disclosed compound.
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