기본 정보
- CAS
309913-83-5- 표준 SMILES
C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl- InChIKey
ZMELOYOKMZBMRB-DLBZAZTESA-N- 분자식
- C27H30ClFN4O3
- 평균 분자량
- 513 g/mol
- 단동위원소 질량
- 512.1990467
개요
Talmapimod is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a dicarboxylic acid diamide, a N-acylpiperazine, a N-alkylpiperazine, an indolecarboxamide, a chloroindole, an aromatic amide, an aromatic ketone and a member of monofluorobenzenes.
이름 및 식별자
- 우선 이름
- Talmapimod
- IUPAC
- 2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
- 현지명
- 탈마피모드
- 영어명
- talmapimod
- 분자식
- C27H30ClFN4O3
- 분자량
- 513
이름 및 동의어
Talmapimod309913-83-5SCIO-469SCIO 469Scios 469B1E00KQ6NTCHEBI:906832-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide2-(6-Chloro-5-{[(2r,5s)-4-(4-Fluorobenzyl)-2,5-Dimethylpiperazin-1-Yl]carbonyl}-1-Methyl-1h-Indol-3-Yl)-N,N-Dimethyl-2-Oxoacetamide1H-Indole-3-acetamide, 6-chloro-5-(((2R,5S)-4-((4-fluorophenyl)methyl)-2,5-dimethyl-1-piperazinyl)carbonyl)-N,N,1-trimethyl-alpha-oxo-2-(6-chloro-5-(((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide2-(6-chloro-5-{(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
이름 더 보기
탈마피모드Unii-B1E00kq6ntTalMapiMod (SCIO-469)SCIO 469 - TalmapimodTalmapimod hydrochlorideTalmapimod, 10 mM in DMSOSCIO469
talmapimodum1H-Indole-3-acetamide, 6-chloro-5-[[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]carbonyl]-N,N,1-trimethyl-alpha-oxo-2-(6-chloro-5-((2R,5S)-4-((4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide2-(6-chloro-5-((2R,5S)-4-((4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methylindol-3-yl)-N,N-dimethyl-2-oxoacetamide2-[6-Chloro-5-[[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl]-1-methyl-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamideRefChem:890880SCIO 469 hydrochloriderac-Talmapimod
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 65.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 836
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.6
물리화학적 성질
- 끓는 점
- 658 · 658.0±65.0 °C(Predicted)
- 밀도
- 1.29 · 1.29
- 저장 조건
- 4 °C · Desiccate at +4°C
- 용해도
- DMSO: 용해될 수 있다
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 6.52 · 6.52±0.70(Predicted)
- 색상
- Pink to red
- InChIKey
- ZMELOYOKMZBMRB-DLBZAZTESA-N
- SMILES
- O=C(C(C1=CN(C2=C1C=C(C(Cl)=C2)C(N3[C@@H](CN([C@H](C3)C)CC4=CC=C(C=C4)F)C)=O)C)=O)N(C)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2924297099
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Mechanism of Action
SCIO-469 inhibits p38 kinase, a stimulatory modulator of pro-inflammatory factors including tumor necrosis factor-alpha (TNFa), interleukin-1 (IL-1), and cyclooxygenase-2 (COX-2), all of which are known to contribute to both symptoms and disease progression in patients with Rheumatoid Arthritis (RA). Existing protein-based products that antagonize TNFa have been shown to markedly relieve the symptoms and retard the progression of RA. It also has the potential for additional benefits associated with its inhibition of IL-1 and COX-2.
공급사48 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海波以尔化工有限公司[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
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