기본 정보
- CAS
148672-13-3- 표준 SMILES
COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1- InChIKey
YDBCEBYHYKAFRX-UHFFFAOYSA-N- 분자식
- C29H31N5O3
- 평균 분자량
- 497.6 g/mol
- 단동위원소 질량
- 497.24268987
개요
GR 127935 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has a role as a serotonergic antagonist. It is a member of benzamides, a 1,2,4-oxadiazole, a N-alkylpiperazine and a N-arylpiperazine. It is a conjugate base of a GR 127935(1+).
이름 및 식별자
- 우선 이름
- N-(4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)(1,1'-biphenyl)-4-carboxamide
- IUPAC
- N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
- 영어명
- N-[4-Methoxy-3-(4-methylpiperazin-1-yl)-phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
- 분자식
- C29H31N5O3
- 분자량
- 497.59
이름 및 동의어
148672-13-3GR-127935GR 127935GR127935N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide2LLH6CEB40CHEBI:64114DTXSID90164044N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamideN-(4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamideN-(4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)-4-(2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)benzamideRefChem:926877
이름 더 보기
GR 127935 HYDROCHLORIDE HYDRATECS-2903GR127935HClGR 127935 HYDROCHLORIDEN-[4-Methoxy-3-(4-methylpiperazin-1-yl)-phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenN-[4-Methoxy-3-(4-methylpiperazin-1-yl)-phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamideN-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1'-biphenyl-4-carboxamide
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 83.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 739
물리화학적 성질
- 밀도
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 2 O: · H2O: 14 mg/mL, 용해성
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 12.55 · 12.55±0.70(Predicted)
- 색상
- 하얀색
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationDrugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS.
응용 분야
용도GR 127935 Hydrochloride Hydrate is a 5-HT1B/1D antagonist used in the treatment of depression and anxiety affecting serotonin levels.
공급사37 곳
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