カプラビリン

Capravirine

HCID 1783

基本情報

CAS: 178979-85-6
標準SMILES: CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIKey: YQXCVAGCMNFUMQ-UHFFFAOYSA-N
分子式: C20H20Cl2N4O2S
平均分子量: 451.4 g/mol
単同位体質量: 450.06840224

概要

Capravirine is a non-nucleoside reverse transcriptase inhibitor. Capravirine shows antiviral activity against wild-type HIV as well as HIV strains with mutations in reverse transcriptase. Due to no statistically-significant difference between standard triple-drug HIV therapies and the same therapy with capravirine, its development was discontinued by the developer.

名称と識別子

優先名称: Capravirine
IUPAC: [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate
現地名: カプラビリン
英語名: Capravirine
分子式: C20H20Cl2N4O2S
分子量: 451.37

名称と別名

Capravirine178979-85-6S-1153CapravirinaVHC779598XAG 549AG1549S 1153DTXSID301706891H-Imidazole-2-methanol, 5-((3,5-dichlorophenyl)thio)-4-(1-methylethyl)-1-(4-pyridinylmethyl)-, carbamate (ester)5-((3,5-Dichlorophenyl)thio)-4-isopropyl-1-(4-pyridylmethyl)imidazole-2-methanol carbamate (ester)capravirinum

名称をさらに表示

カプラビリンカルバミド酸[1-(4-ピリジニルメチル)-4-イソプロピル-5-(3,5-ジクロロフェニルチオ)-1H-イミダゾール-2-イル]メチル1-[[5-[(3,5-ジクロロフェニル)チオ]-4-イソプロピル-1-(4-ピリジニルメチル)-1H-イミダゾール-2-イル]メトキシ]ホルムアミド{5-[(3,5-ジクロロフェニル)スルファニル]-4-(プロパン-2-イル)-1-[(ピリジン-4-イル)メチル]-1H-イミダゾール-2-イル}メチルカルバマートカルバミド酸5-(3,5-ジクロロフェニルチオ)-4-イソプロピル-1-(4-ピリジルメチル)-1H-イミダゾール-2-イルメチルカルバミド酸=5-(3,5-ジクロロフェニルチオ)-4-イソプロピル-1-(4-ピリジルメチル)-2-イミダゾリルメチル1-(4-ピリジルメチル)-2-(カルバモイルオキシメチル)-4-イソプロピル-5-(3,5-ジクロロフェニルチオ)-1H-イミダゾールCdimiAGI 549Aids058025Aids-058025Capravirine D6YQXCVAGCMNFUMQ-UHFFFAOYSA-N5-(3,5-Dichlorophenyl)thio-4-isopropyl-1-(4-pyridyl)methyl-1H-imidazol-2-ylmethyl carbamate1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(4-pyridinylmethyl)-, 2-carbamate

(5-((3,5-dichlorophenyl)sulfanyl)-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl)methyl carbamate{5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate5-[(3,5-Dichlorophenyl)thio]-4-isopropyl-1-(4-pyridylmethyl)imidazole-2-methanol carbamate (ester)RefChem:573747DTXCID0093180(5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl)methyl aminoformateS1153AG 1549

データベース識別子

CAS: 178979-85-6
PubChem CID: 1783
DTXSID: DTXSID30170689
ChEMBL: CHEMBL435128
UNII: VHC779598X
Nikkaji: J956.384I

物性

構造計算による物性

XLogP: 4.5
極性表面積: 108 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 8
重原子数: 29
形式電荷: 0
複雑度: 529

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 88 ° · 88° (dec)
沸点: 646 · 646.0±55.0 °C(Predicted)
比重(密度): 1.4 · 1.40±0.1 g/cm3(Predicted)
酸解離定数(Pka): 13.01 · 13.01±0.50(Predicted)

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template.

Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS.