Rdea806

HCID 16221816

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Grundinformationen

CAS: 1004523-72-1
Standard-SMILES: O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)Nc1ccc(C(=O)O)cc1Cl
InChIKey: MPNGLQDRSJNLPL-UHFFFAOYSA-N
Summenformel: C24H18BrClN4O3S
Durchschnittliche Molmasse: 557,8 g/mol
Monoisotopische Masse: 555,99715

Namen und Bezeichner

Bevorzugter Name: Rdea806
IUPAC: 4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
Englischer Name: Benzoic acid, 4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl) -4H-1,2,4-triazol -3-yl]thio]acetyl]amino]-3-chloro-
Summenformel: C24H18BrClN4O3S
Molmasse: 557.84672

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,2
Polarare Oberfläche (TPSA): 122 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 7
Schwere Atome: 34
Formalladung: 0
Komplexität: 762

Physikochemische Eigenschaften

Dichte: 1.69 · 1.69
pka: 3.87 · 3.87±0.10(Predicted)

Chemie und Industrie

Pharmakologische Informationen

Pharmacodynamics · 1 Eintrag

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.