3,9-비스((에틸티오)메틸)-K-252a
3,9-Bis((ethylthio)methyl)-K-252a
기본 정보
- CAS
156177-65-0- 표준 SMILES
CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O- InChIKey
SCMLRESZJCKCTC-KMYQRJGFSA-N- 분자식
- C33H33N3O5S2
- 평균 분자량
- 615.8 g/mol
- 단동위원소 질량
- 615.18616351
개요
CEP-1347 is a semi-synthetic compound shown to protect multiple nerve cell types from a variety of insults leading to programmed cell death (apoptosis) which could improve the survival of dopamine neurons prior to and after transplantation.
이름 및 식별자
- 우선 이름
- 3,9-Bis((ethylthio)methyl)-K-252a
- IUPAC
- methyl (15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate
- 현지명
- 3,9-비스((에틸티오)메틸)-K-252a
- 영어명
- 3,9-bis((ethylthio)methyl)-K-252a
- 분자식
- C33H33N3O5S2
- 분자량
- 615.77
이름 및 동의어
CEP-1347156177-65-0CEP 13473,9-Bis((ethylthio)methyl)-K-252aKT7515KT-7515CEP13473,9-Bis(etsm)-K-252aKT 7515200HA2LIMKKT-15759,12-Epoxy-1H-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-10-carboxylic acid, 5,16-bis((ethylthio)methyl)-2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, methyl ester, (9S-(9alpha,10beta,12alpha))-
이름 더 보기
3,9-비스((에틸티오)메틸)-K-252aC1065929-Bis(etsm)-K-252aCEP-1347 (KT-7515
RefChem:124348methyl (15S,16S,18S)-10,23-bis(ethylsulfanylmethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo(12.11.2.115,18.02,6.07,27.08,13.019,26.020,25)octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboperoxoateCHEMBL290352methyl (15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylateC33H33N3O5S2CEP-1374UNII-200HA2LIMKGTPL8173
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 145 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,150
물리화학적 성질
- 끓는 점
- 786.8 · 786.8±60.0 °C(Predicted)
- 밀도
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 6.16 mg/ml · <6.16mg/ml in DMSO
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 11.94 · 11.94±0.40(Predicted)
- 색상
- 옅은 노랑
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- HS 번호
- 2922500090
화학 및 산업
약리 정보
Mechanism of Action
CEP-1347, an orally active molecule, is a selective and potent inhibitor of the stress-activated protein kinase pathway, an intracellular signaling pathway that is an essential component of the stress response leading to neuronal death. In-vitro cell culture systems and in-vivo mouse and non-human primate models of Parkinson's disease have shown that CEP-1347 protects dopamine neurons in the substantia nigra, the area of the brain affected by Parkinson's disease.
관련 반응
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