N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride
Grundinformationen
- CAS
229005-80-5- Standard-SMILES
Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[Cl-]- InChIKey
VDALIBWXVQVFGZ-UHFFFAOYSA-N- Summenformel
- C33H39ClN2O2
- Durchschnittliche Molmasse
- 531,1 g/mol
Namen und Bezeichner
- Bevorzugter Name
- N,N-dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chloride
- IUPAC
- dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium chloride
- Englischer Name
- Tak 799
- Summenformel
- C33H39N2O2.Cl
- Molmasse
- 531.136
Namen und Synonyme
N,N-Dimethyl-N-(4-(((2-(4-methylphenyl)-6,7-dihydro-5H-benzocyclohepten-8-yl)carbonyl)amino)benzyl)tetrahydro-2H-pyran-4-aminium chlorideRefChem:926494N-((4-(((6,7-dihydro-2-(4-methylphenyl)-5H-benzocyclohepten-8-yl)carbonyl)amino)phenyl)methyl)tetrahydro-N,N-dimethyl-2H-pyran-4-aminium chlorideTAK-779229005-80-5TAK 779TAK 799Takeda 779BQW1Y9KIIPTAK779SCHEMBL48548CID 183789
Weitere Namen anzeigen
CS-2889TAK-779(Cl)TAK-779 (TAK779TAK-779 >=98% (HPLC)TAK-779, 10 mM in DMSO
N,N-Dimethyl-N-(4-(2-(p-tolyl)-6,7-dihydro-5H-benzo[7]annulene-8-carboxamido)benzyl)tetrahydro-2H-pyran-4-aminium chlorideF84995dimethyl-[[4-[[3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chlorideN-[[4-[[[6,7-Dihydro-2-(4-methylphenyl)-5H-benzocyclohepten-8-yl]carbonyl]amino]phenyl]methyl]tetrahydro-N,N-dimethyl-2H-pyran-4-aminium chloride (1:1)CHEMBL41275UNII-BQW1Y9KIIPE-921VDALIBWXVQVFGZ-UHFFFAOYSA-N
Datenbank-Bezeichner
- CAS
229005-80-5- PubChem CID
- 183789
- ChEMBL
CHEMBL41275- UNII
- BQW1Y9KIIP
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 38,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 38
- Formalladung
- 0
- Komplexität
- 769
Physikochemische Eigenschaften
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 2 O: · H2O: soluble3mg/mL, clear (warmed)
- Aggregatzustand
- powder
- Farbe
- white to beige
- Wasserlöslichkeit
- 2 O: · H2O: 3mg/mL, clear (warmed)
- InChIKey
- VDALIBWXVQVFGZ-UHFFFAOYSA-N
- SMILES
- C(=O)(NC1C=CC(=CC=1)C[N+](C)(C)C1CCOCC1)C1CCCC2C=CC(C3C=CC(C)=CC=3)=CC=2C=1.[Cl-]
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationCompounds and drugs that inhibit or block the activity of CCR5 RECEPTORS.
Anwendungen
VerwendenTAK-779 has been used to inhibit CC chemokine ligand 5 (CCL5)– C-C chemokine receptor type 5 (CCR5) interaction in vitro in natural killer (NK) cytotoxicity assay. It has also been used as a blocker of CCR5 to study its effects and to evaluate the opening of the Panx-1 channels on peripheral blood mononuclear cells (PBMCs) isolated from human immunodeficiency virus (HIV)-infected individuals.
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