머크SIP작용제
Merck SIP Agonist
기본 정보
- CAS
635701-59-6- 표준 SMILES
CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1- InChIKey
SHQNRSGKLNMHOS-UHFFFAOYSA-N- 분자식
- C23H25N3O3
- 평균 분자량
- 391.5 g/mol
- 단동위원소 질량
- 391.18959166
이름 및 식별자
- 우선 이름
- Merck SIP Agonist
- IUPAC
- 1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
- 현지명
- 머크SIP작용제
- 영어명
- Merck SIP Agonist
- 분자식
- C23H25N3O3
- 분자량
- 391.46
이름 및 동의어
635701-59-6Merck SIP AgonistCAY107341-(4-(5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acidCHEMBL1944191-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic Acidcompound 26 [PMID: 16190743]1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-ly]phenyl]methyl]-3-Azetidinecarboxylic acid3-Azetidinecarboxylic acid, 1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1-[(4-{5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic acid1,2,4-oxadiazole_based compound 26GTPL2929
이름 더 보기
머크SIP작용제CS-126butylphenyl)-1,2,4-oxadiaz1-(4-(5-(4-isool-3-yl)benzyl)azetidine-3-carboxylic acid1-[4-[5-[4-(2-Methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]benzyl]azetidine-3-carboxylic acid
orb1692066SCHEMBL5383882BDBM22209DTXSID70439828SHQNRSGKLNMHOS-UHFFFAOYSA-NMFCD11977297AKOS0221798461,2,4-oxadiazole based compound, 26
데이터베이스 식별자
- CAS
635701-59-6- PubChem CID
- 10430549
- DTXSID
DTXSID70439828- ChEMBL
CHEMBL194419
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 79.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 535
물리화학적 성질
- 끓는 점
- 565.9 · 565.9±60.0 °C(Predicted)
- 밀도
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 5 mg/ml; · DMF: 5 mg/ml; DMF:PBS (pH 7.2) (1:10): 0.1 mg/ml; Ethanol: Partially soluble
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 2.66 · 2.66±0.20(Predicted)
화학 및 산업
응용 분야
개요CAY10734 is an agonist of sphingosine-1-phosphate receptor 1 (S1P1; IC50 = 0.6 nM). It selectively binds S1P1 over S1P2, S1P3, and S1P4 receptors (IC50s = >10,000, 12,000, and 70 nM, respectively) but does also bind S1P5 receptors (IC50 = 1 nM) in radioligand binding assays. CAY10734 reduces the number of peripheral blood lymphocytes in mice, rats, and dogs, with the maximal response achieved when administered at doses of 10, 0.5, and 0.5 mg/kg, respectively. It increases graft survival in a rat skin allograft model when administered at a dose of 5 mg/kg per day in combination with cyclosporin A (CsA; ).
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