L-Valine,N-[[[4-[(6-deoxy-3-O-methyl-b-L-galactopyranosyl)oxy]phenyl]amino]thioxomethyl]-L-histidyl-,(4S)-4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinolin-4-yle아이돌
Afeletecan Hydrochloride
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기본 정보
- CAS
215604-74-3- 표준 SMILES
CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl- InChIKey
XQWYWSHYKUJQDC-NZGUGFNHSA-N- 분자식
- C45H50ClN7O11S
- 평균 분자량
- 932.4 g/mol
- 단동위원소 질량
- 931.2977543
개요
Afeletecan Hydrochloride is the hydrochloride salt form of afeletecan, a water-soluble camptothecin derivative conjugated to a carbohydrate moiety exhibiting antineoplastic activity. Afeletecan stabilizes the topoisomerase I-DNA covalent complex and forms an enzyme-drug-DNA ternary complex. As a consequence of the formation of this complex, both the initial cleavage reaction and religation steps are inhibited and subsequent collision of the replication fork with the cleaved strand of DNA results in inhibition of DNA replication, double strand DNA breakage and triggering of apoptosis. The peptide carbohydrate moiety of this agent stabilizes the lactone form of camptothecin in blood.
이름 및 식별자
- 우선 이름
- Afeletecan Hydrochloride
- IUPAC
- [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate;hydrochloride
- 현지명
- L-Valine,N-[[[4-[(6-deoxy-3-O-methyl-b-L-galactopyranosyl)oxy]phenyl]amino]thioxomethyl]-L-histidyl-,(4S)-4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinolin-4-yle아이돌
- 영어명
- L-Valine, N-[[[4-[(6-deoxy-3-O-methyl-b-L-galactopyranosyl)oxy]phenyl]amino]thioxomethyl]-L-histidyl-, (4S)-4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl e ster
- 분자식
- C45H50ClN7O11S
- 분자량
- 932.4368
이름 및 동의어
Afeletecan hydrochloride215604-74-3BAY 56-3722DTJ7VPW43JBAY-563722BAY56-3722BAY 38-3441L-Valine, N-(((4-((6-deoxy-3-O-methyl-beta-L-galactopyranosyl)oxy)phenyl)amino)thioxomethyl)-L-histidyl-, (4S)-4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-4-yl ester, hydrochloride (1:1)L-Valine, N-(((4-((6-deoxy-3-O-methyl-beta-L-galactopyranosyl)oxy)phenyl)amino)thioxomethyl)-L-histidyl-, (4S)-4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-4-yl ester, monohydrochlorideRefChem:109999BAY383441BAY 383441
이름 더 보기
L-Valine,N-[[[4-[(6-deoxy-3-O-methyl-b-L-galactopyranosyl)oxy]phenyl]amino]thioxomethyl]-L-histidyl-,(4S)-4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinolin-4-yle아이돌
물성
구조 계산 물성보충 중
- 극성 표면적
- 268 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 65
- 형식 전하
- 0
- 복잡도
- 1,840
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