Ppl-100

HCID 513956CAS 612547-11-2

기본 정보

표준 SMILES: COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QAHLFXYLXBBCPS-IZEXYCQBSA-N
분자식: C33H44N4O6S
평균 분자량: 624.8 g/mol

이름 및 식별자

우선 이름: Ppl-100
IUPAC: methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
영어명: PL-100
분자식: C33H44N4O6S
분자량: 624.79

이름 및 동의어

612547-11-2PPL-100PL 100 (pharmaceutical)MX-100PPL 100TMB-607JRI5GOF0K0MK-8122UNII-JRI5GOF0K0Methyl N-((1S)-1-(((5S)-5-((4-aminophenyl)sulfonyl-isobutyl-amino)-6-hydroxy-hexyl)carbamoyl)-2,2-diphenyl-ethyl)carbamateCarbamic acid, ((1S)-1-((((5S)-5-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-6-hydroxyhexyl)amino)carbonyl)-2,2-diphenylethyl)-, methyl estercarbamic acid, [(1S)-1-[[[(5S)-5-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-6-hydroxyhexyl]amino]carbonyl]-2,2-diphenylethyl]-, methyl ester

이름 더 보기

PL-100/PL100N-[(5s)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhex Yl]-nα-(methoxycarbonyl)-β-phenyl-l-phenylalaninamideMethyl((S)-1-(((S)-5-((4-amino-N-isobutylphenyl)sulfonamido)-6-hydroxyhexyl)amino)-1-oxo-3,3-diphenylpropan-2-yl)carbamateN-[(1S)-1-[[[(5S)-5-[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]-6-hydroxyhexyl]amino]carbonyl]-2,2-diphenylethyl]carbamic acid methyl esterCarbamic acid, N-[(1S)-1-[[[(5S)-5-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-6-hydroxyhexyl]amino]carbonyl]-2,2-diphenylethyl]-, methyl ester

methyl N-((1S)-1-(((5S)-6-hydroxy-5-(N-(2-methylpropyl)4-aminobenzenesulfonamido)hexyl)carbamoyl)-2,2-diphenylethyl)carbamatemethyl N-[(1S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]carbamatemethyl N-[(1S)-1-{[(5S)-6-hydroxy-5-[N-(2-methylpropyl)4-aminobenzenesulfonamido]hexyl]carbamoyl}-2,2-diphenylethyl]carbamateRefChem:175673PL-100PL 100Methyl ((S)-1-(((S)-5-((4-amino-N-isobutylphenyl)sulfonamido)-6-hydroxyhexyl)amino)-1-oxo-3,3-diphenylpropan-2-yl)carbamatemethyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

데이터베이스 식별자

CAS: 612547-11-2
PubChem CID: 513956
ChEMBL: CHEMBL168640
UNII: JRI5GOF0K0

물성

구조 계산 물성

XLogP: 4.7
극성 표면적: 159 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 8
회전 가능 결합 수: 17
무거운 원자 수: 44
형식 전하: 0
복잡도: 936

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

밀도: 1.217 · 1.217
산도 계수 (pKa): 10.782 · 10.782±0.46(predicted)

화학 및 산업

약리 정보

Mechanism of Action · 1건

PPL-100 is a promising protease inhibitor which binds specifically to HIV-1 protease. It has been shown activity against several HIV-1 strains specifically selected for key mutations that render these strains resistant to currently marketed protease inhibitors