CAS 1004523-72-1 Rdea806 (HCID 16221816)

基本情報

CAS: 1004523-72-1
標準SMILES: O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)Nc1ccc(C(=O)O)cc1Cl
InChIKey: MPNGLQDRSJNLPL-UHFFFAOYSA-N
分子式: C24H18BrClN4O3S
平均分子量: 557.8 g/mol
単同位体質量: 555.99715

名称と識別子

優先名称: Rdea806
IUPAC: 4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
英語名: Benzoic acid, 4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl) -4H-1,2,4-triazol -3-yl]thio]acetyl]amino]-3-chloro-
分子式: C24H18BrClN4O3S
分子量: 557.84672

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 6.2
極性表面積: 122 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 7
重原子数: 34
形式電荷: 0
複雑度: 762

物理化学的性質

比重(密度): 1.69 · 1.69
酸解離定数(Pka): 3.87 · 3.87±0.10(Predicted)

化学と産業

薬理情報

Pharmacodynamics · 1 件

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.