기본 정보
- CAS
1013330-79-4- 표준 SMILES
COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1- InChIKey
QLRRIESOGZTMDR-UHFFFAOYSA-N- 분자식
- C22H21N3O3
- 평균 분자량
- 375.4 g/mol
- 단동위원소 질량
- 375.15829154
이름 및 식별자
- 우선 이름
- Carbamic acid, N-[[4-[[(4-amino[1,1'-biphenyl]-3-yl)amino]carbonyl]phenyl]methyl]-, methyl ester
- IUPAC
- methyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
- 현지명
- 카르바믹산,N-[[4-[[(4-a미노[1,1'-비페닐]-3-일)a미노]카르보닐]페닐]메틸]-,메틸에스테르
- 영어명
- CarbaMic acid, N-[[4-[[(4-aMino[1,1'-biphenyl]-3-yl)aMino]carbonyl]phenyl]Methyl]-, Methyl ester
- 분자식
- C22H21N3O3
- 분자량
- 375.42
이름 및 동의어
1013330-79-4Furfenorex-d3N-[[4-[[(4-Amino[1,1'-biphenyl]-3-yl)amino]carbonyl]phenyl]methyl]carbamic Acid Methyl EsterCarbamic acid, N-[[4-[[(4-amino[1,1'-biphenyl]-3-yl)amino]carbonyl]phenyl]methyl]-, methyl esterCHEMBL398420methyl N-[[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamateMethyl 4-((4-amino-[1,1'-biphenyl]-3-yl)carbamoyl)benzylcarbamate(+)-N-(Methyl-d3)-N-(1-methyl-2-phenylethyl)-2-furanmethanamine; (+)-N-(Methyl-d3)-N-(a-methylphenethyl)furfurylamine; Frugalan-d3; d-Furfenorex-d3; d-Furfurylmethylamphetamine-d3;Carbamic acid,N-[[4-[[(4-amino[1,1'-biphenyl]-3-yl)amino]carbonyl]phenyl]methyl]-,methyl esterSCHEMBL4314772BDBM50229192DB-298572
이름 더 보기
카르바믹산,N-[[4-[[(4-a미노[1,1'-비페닐]-3-일)a미노]카르보닐]페닐]메틸]-,메틸에스테르
[4-(4-amino-biphenyl-3-ylcarbamoyl)-benzyl]-carbamic acid methyl esterN-[[4-[[(4-Amino[1,1-biphenyl]-3-yl)amino]carbonyl]phenyl]methyl]carbamic Acid Methyl Ester
데이터베이스 식별자
- CAS
1013330-79-4- PubChem CID
- 25032862
- ChEMBL
CHEMBL398420
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 93.5 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 513
물리화학적 성질
- 녹는점
- 172 · 172-174°C
- 끓는 점
- 532.2 · 532.2±50.0 °C(Predicted)
- 밀도
- 1.261 · 1.261±0.06 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 11.65 · 11.65±0.46(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
화학적 성질
Off-White Solid
화학 및 산업
응용 분야
용도N-[[4-[[(4-Amino[1,1'-biphenyl]-3-yl)amino]carbonyl]phenyl]methyl]carbamic Acid Methyl Ester is a biaryl benzamides that exhibit inhibitory selectivity over class II Histone Deacetylase (HDACs) and as well as class I HDACs. N-[[4-[[(4-Amino[1,1'-biphenyl]-3-yl)amino]carbonyl]phenyl]methyl]carbamic Acid Methyl Ester was deteremined to be a potent and selective inhibitor of HDAC with reduced off-tar get activity and tumor growth inhibition activity.
공급사7 곳
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