Ibrexafungerp Citrate
기본 정보
- CAS
1965291-08-0- 표준 SMILES
CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
WKIRTJACGBEXBZ-FQGZCCSZSA-N- 분자식
- C50H75N5O11
- 평균 분자량
- 922.2 g/mol
- 단동위원소 질량
- 921.54630823
개요
See also: Ibrexafungerp (has active moiety).
이름 및 식별자
- 우선 이름
- Ibrexafungerp Citrate
- IUPAC
- (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
- 영어명
- Ibrexafungerp citrate
- 분자식
- C50H75N5O11
- 분자량
- 922.17
이름 및 동의어
Ibrexafungerp citrate1965291-08-0SCY-078 citrateM4NU2SDX3EbrexafemmeUNII-M4NU2SDX3E4H-1,4a-Propano-2H-phenanthro(1,2-C)pyran-7-carboxylic acid, 15-((2R)-2-amino-2,3,3-trimethylbutoxy)-8-((1R)-1,2-dimethylpropyl)-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-14-(5-(4-pyridinyl)-1H-1,2,4-triazol-1-yl)-, (1S,4aR,6as4H-1,4A-PROPANO-2H-PHENANTHRO(1,2-C)PYRAN-7-CARBOXYLIC ACID, 15-((2R)-2-AMINO-2,3,3-TRIMETHYLBUTOXY)-8-((1R)-1,2-DIMETHYLPROPYL)-1,6,6A,7,8,9,10,10A,10B,11,12,12A-DODECAHYDRO-1,6A,8,10A-TETRAMETHYL-14-(5-(4-PYRIDINYL)-1H-1,2,4-TRIAZOL-1-YL)-, (1S,4AR,6AS,7R,8R,10AR,10BR,12AR,14R,15R)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1)RefChem:56933(1S,4AR,6AS,7R,8R,10AR,10BR,12AR,14R,15R)-15-((2R)-2-AMINO-2,3,3-TRIMETHYLBUTOXY)-1,6A,8,10A-TETRAMETHYL-8-((2R)-3-METHYLBUTAN-2-YL)-14-(5-(PYRIDIN-4-YL)-1H-1,2,4-TRIAZOL-1-YL)-1,6,6A,7,8,9,10,10A,10B,11,12,12A-DODECAHYDRO-2H,4H-1,4A-PROPANOPHENANTHRO(1,2-C)PYRAN-7-CARBOXYLIC ACID COMPOUND WITH 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLIC ACID (1:1)Ibrexafungerp citrate [USAN]
물성
구조 계산 물성
- 극성 표면적
- 258 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 1,650
실험 및 물리화학적 성질
Human Drugs
Breast Feeding; Lactation; Milk, Human; Antifungal Agents
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
물리화학적 성질
- 물리적 상태
- Solid
- 색상
- White to off-white
- InChIKey
- WKIRTJACGBEXBZ-IJWNCSCCNA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
독성 정보
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Ibrexafungerp citrate
Ambiguous-DILI-concern
3
Adverse reactions
DOI:10.1016/j.drudis.2016.02.015
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
관련 반응
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