ChemSpider 2D Image | Letermovir | C29H28F4N4O4

Letermovir

  • Molecular FormulaC29H28F4N4O4
  • Average mass572.551 Da
  • Monoisotopic mass572.204651 Da
  • ChemSpider ID26352849

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S)-2-{8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-yl}acetic acid
{(4S)-8-Fluor-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluormethyl)phenyl]-3,4-dihydro-4-chinazolinyl}essigsäure [German] [ACD/IUPAC Name]
{(4S)-8-Fluoro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-3,4-dihydro-4-quinazolinyl}acetic acid [ACD/IUPAC Name]
1H09Y5WO1F
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-yl]acetic acid
4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-, (4S)- [ACD/Index Name]
917389-32-3 [RN]
Acide {(4S)-8-fluoro-2-[4-(3-méthoxyphényl)-1-pipérazinyl]-3-[2-méthoxy-5-(trifluorométhyl)phényl]-3,4-dihydro-4-quinazolinyl}acétique [French] [ACD/IUPAC Name]
acide {(4S)-8-fluoro-2-[4-(3-méthoxyphényl)pipérazin-1-yl]-3-[2-méthoxy-5-(trifluorométhyl)phényl]-3,4-dihydroquinazolin-4-yl}acétique [French]
ácido (4S)-2-{8-fluoro-2-[4-(3-metoxifenil)piperazin-1-il]-3-[2-metoxi-5-(trifluorometil)fenil]-3,4-dihidroquinazolin-4-il}acético [Spanish]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9384 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AIC246 is a novel anti-CMV compound which targets the viral terminase complex and remains active against virus resistant to DNA polymerase inhibitors. MedChem Express http://www.medchemexpress.com/epz004777.html, HY-15233
      AIC246 is a novel anti-CMV compound which targets the viral terminase complex and remains active against virus resistant to DNA polymerase inhibitors. ;IC50 Value: 5.1?1.2 nM (EC50, HCMV-AD169 strain, CPE reduction assay) [1];Target: CMV;In vitro: AIC246 blocks viral replication without inhibiting the synthesis of progeny HCMV DNA or viral proteins. Marker transfer analyses confirmed that these mutations were sufficient to mediate AIC246 resistance. The mapping of drug resistance to open reading frame UL56 suggests that viral DNA processing and/or packaging is targeted by AIC246. In line with this, we demonstrate that AIC246 affects the formation of proper unit-length genomes from viral DNA concatemers and interferes with virion maturation [2]. he anti-HCMV activity of AIC246 was evaluated in vitro and in vivo using various cell culture assays and an engineered mouse xenograft model. In addition, antiviral properties of the drug were characterized in comparison to the current gold MedChem Express HY-15233
      Anti-infection MedChem Express HY-15233
      Anti-infection; MedChem Express HY-15233
      CMV MedChem Express HY-15233

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 706.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 381.1±35.7 °C
Index of Refraction: 1.601
Molar Refractivity: 142.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 25.35
ACD/KOC (pH 5.5): 129.78
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.74
Polar Surface Area: 78 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 415.9±7.0 cm3

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