카프라비린

Capravirine

HCID 1783

기본 정보

CAS: 178979-85-6
표준 SMILES: CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIKey: YQXCVAGCMNFUMQ-UHFFFAOYSA-N
분자식: C20H20Cl2N4O2S
평균 분자량: 451.4 g/mol
단동위원소 질량: 450.06840224

개요

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.

이름 및 식별자

우선 이름: Capravirine
IUPAC: [5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate
현지명: 카프라비린
영어명: Capravirine
분자식: C20H20Cl2N4O2S
분자량: 451.37

이름 및 동의어

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

이름 더 보기

카프라비린CdimiAGI 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.5
극성 표면적: 108 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 29
형식 전하: 0
복잡도: 529

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 88 ° · 88° (dec)
끓는 점: 646 · 646.0±55.0 °C(Predicted)
밀도: 1.4 · 1.40±0.1 g/cm3(Predicted)
산도 계수 (pKa): 13.01 · 13.01±0.50(Predicted)

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

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.