Ortataxel
기본 정보
- CAS
186348-23-2- 표준 SMILES
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O- InChIKey
BWKDAMBGCPRVPI-ZQRPHVBESA-N- 분자식
- C44H57NO17
- 평균 분자량
- 871.9 g/mol
- 단동위원소 질량
- 871.36264935
개요
Ortataxel has been used in trials studying the treatment of Lymphoma, Lung Cancer, Glioblastoma, and Kidney Cancer.
이름 및 식별자
- 우선 이름
- Ortataxel
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
- 영어명
- Ortataxel
- 분자식
- C44H57NO17
- 분자량
- 871.92
이름 및 동의어
Ortataxel186348-23-2Bay-59-8862IDN-5109SB-T-101131IDN 5109idn5109BAY 59-8862SB-T 101131IND51098H61Y4E29N[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
이름 더 보기
Radalbuvir5β,20-epoxy-1,2α,4,7β,13α,14β-heptahydroxytax-11-en-9-one 1,14-carbonate-4,10-diacetate-2-benzoate-13-[(2R,3S)-3-(N-tert-butoxycarbonyl)-amino-2-hydroxy-5-methylhexanoate]Hexanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-, (3aS,4R,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-7,12a-bis(acetyloxy)-13-(benzoyloxy)-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahydro-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-6,13a-methano-13aH-oxeto[2'',3'':5',6']benzo[1',2':4,5...Hexanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-,(3aS,4R,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-7,12a-bis(acetyloxy)-13-(benzoyloxy)-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahyd ro-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-6,13a-methano-13aH-oxeto[2'',3'':5',6']benzo[1',2':4,5]cyclodeca[1,2-d]-1,3-dioxol-4-yl ester,(2R,3S)-
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 246 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 62
- 형식 전하
- 0
- 복잡도
- 1,880
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 240 · 240-241 °C
- 끓는 점
- 929.7 · 929.7±65.0 °C(Predicted)
- 밀도
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 용해도
- DMSO에 용해됨
- 산도 계수 (pKa)
- 11.75 · 11.75±0.46(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P270, P271, P301+P316, P304+P340, P316, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H301
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
추가 설명
정의Ortataxel is a semisynthetic, second-generation taxane derivative with potential antineoplastic activity. Ortataxel binds to and stabilizes tubulin molecules, thereby interfering with the dynamics of microtubule assembly/disassembly. This results in the inhibition of cell division and cellular proliferation. As it represents a poor substrate for P-glycoprotein (P-gp), multi-drug resistance protein (MRP-1) and breast cancer resistance protein (BCRP) mediated efflux, ortataxel modulates multi-drug resistance mechanisms and may be useful for treating multi-drug resistant tumors that express Pgp, MRP-1 and BCRP.
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