Rdea806

HCID 16221816

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1004523-72-1
표준 SMILES: O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)Nc1ccc(C(=O)O)cc1Cl
InChIKey: MPNGLQDRSJNLPL-UHFFFAOYSA-N
분자식: C24H18BrClN4O3S
평균 분자량: 557.8 g/mol
단동위원소 질량: 555.99715

이름 및 식별자

우선 이름: Rdea806
IUPAC: 4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
영어명: Benzoic acid, 4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl) -4H-1,2,4-triazol -3-yl]thio]acetyl]amino]-3-chloro-
분자식: C24H18BrClN4O3S
분자량: 557.84672

이름 및 동의어

RDEA806RefChem:875196878670-61-2RDEA-806 free acidRDEA 806RDEA-8061004523-72-1363Z97G83I4-(2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-3-chlorobenzoic acidUNII-363Z97G83IBenzoic acid, 4-((((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)amino)-3-chloro-VRX-806

이름 더 보기

RDEA806 free acid,RDEA 806 free acid4-[[[[5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoic acid4-[[2-[[5-Bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoic acidBenzoic acid, 4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl) -4H-1,2,4-triazol -3-yl]thio]acetyl]amino]-3-chloro-

4-(2-(5-Bromo-4-(L-cyclopropylnaphthalen-4-yl)-4H-1,2,4-triazol-3-ylthio) acetamido-3-chlorobenzoic acid4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acidBenzoic acid, 4-((2-((5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)amino)-3-chloro-Benzoic acid, 4-[[[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chloro-RDEA806 FREE ACIDSCHEMBL248221orb1737826CHEMBL1630216

데이터베이스 식별자

CAS: 1004523-72-1、878670-61-2
PubChem CID: 16221816
DTXSID: DTXSID50143299
ChEMBL: CHEMBL1630216
UNII: 363Z97G83I

물성

구조 계산 물성

XLogP: 6.2
극성 표면적: 122 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 7
무거운 원자 수: 34
형식 전하: 0
복잡도: 762

물리화학적 성질

밀도: 1.69 · 1.69
산도 계수 (pKa): 3.87 · 3.87±0.10(Predicted)

화학 및 산업

약리 정보

Pharmacodynamics · 1건

RDEA806 is a potent HIV non-nucleoside reverse transcriptase inhibitor (NNRTI) with a high genetic barrier to resistance and a broad spectrum of activity. RDEA806 is highly active in vitro against wild-type and the majority of HIV strains carrying key reverse transcriptase mutations. RDEA806 has the potential to be used in both naive and treatment-experienced patients and has a much higher barrier to resistance than currently approved NNRTIs, which could translate into delayed onset of resistance.

Mechanism of ActionRDEA806 binds directly to viral reverse transcriptase (RT) and blocks the RNA-dependent and DNA-dependent DNA polymerase activities by disrupting the enzyme's catalytic site.