기본 정보
- CAS
305335-31-3- 표준 SMILES
CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O- InChIKey
NTCCRGGIJNDEAB-IRXDYDNUSA-N- 분자식
- C19H23Cl2N3O4
- 평균 분자량
- 428.3 g/mol
- 단동위원소 질량
- 427.1065616
개요
MLN-4760 is a L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0.44 nM) which was in clinical development for the treatment of ulcerative colitis. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anti-inflammatory agent. It is a dichlorobenzene, a L-leucine derivative and a L-histidine derivative.
이름 및 식별자
- 우선 이름
- Mln-4760
- IUPAC
- (2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
- 영어명
- MLN-4760
- 분자식
- C19H23Cl2N3O4
- 분자량
- 428.31
이름 및 동의어
MLN-4760305335-31-3MLN4760GL-1001ORE-1001GL1001ORE1001ORE-1001 FREE ACID4LD0ZHV25K(2S)-2-[[(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acidCHEBI:166834DTXSID70184609
이름 더 보기
MLN-4760 ，S8940ACE2 Inhibitor, MLN-4760MLN-4760 Chemical Structure((S)-1-carboxy-2-(1-(3,5-dichlorobenzyl)-1H-imidazol-5-yl)ethyl)-L-leucineL-Histidine, N-[(1S)-1-carboxy-3-methylbutyl]-3-[(3,5-dichlorophenyl)methyl]-inhibit,Angiotensin-converting Enzyme (ACE),MLN 4760,Inhibitor,MLN-4760,MLN4760
N-[(1s)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-l-histidine(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acidN-[(1S)-1-carboxy-3-methylbutyl]-3-[(3,5-dichlorophenyl)methyl]-L-histidineL-HISTIDINE, N-((1S)-1-CARBOXY-3-METHYLBUTYL)-3-((3,5-DICHLOROPHENYL)METHYL)-2(S)-(1(S)-carboxy-2-(3-(3,5-dichlorobenzyl)-3H-imidazol-4-yl)-ethylamino)-4-methylpentanoic acidN-((1S)-1-carboxy-3-methylbutyl)-3-(3,5-dichlorobenzyl)-L-histidineN-((1S)-1-carboxy-3-methylbutyl)-3-((3,5-dichlorophenyl)methyl)-L-histidine(2S)-2-(((1S)-1-carboxy-2-(1-((3,5-dichlorophenyl)methyl)-1H-imidazol-5-yl)ethyl)amino)-4-methylpentanoic acid
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 527
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO: 용해될 수 있다
- 물리적 상태
- 고체
- 색상
- Off-white to light yellow
- InChIKey
- NTCCRGGIJNDEAB-IRXDYDNUSA-N
- SMILES
- C(O)(=O)[C@H](CC1N(CC2=CC(Cl)=CC(Cl)=C2)C=NC=1)N[C@H](C(O)=O)CC(C)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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 CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- WGK 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
공급사44 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海达立康医药科技有限公司18658316824 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Aladdin Scientific[email protected]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
InvivoChem中国13549236410 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
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