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E6446 dihydrochloride - 2mM in DMSO, high purity , CAS No.1345675-25-3
Basic Description
Synonyms
Benzoxazole,6-[3-(1-pyrrolidinyl)propoxy]-2-[4-[3-(1-pyrrolidinyl)propoxy]phenyl]-,hydrochloride (1:2)
Specifications & Purity
2mM in DMSO
Biochemical and Physiological Mechanisms
E6446 dihydrochloride is a specific Toll-like receptor 9 inhibitor.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
E6446 dihydrochloride E6446 dihydrochloride is a specific Toll-like receptor 9 inhibitor.
Targets
TLR9
In vivo
E6446 is orally bioavailable (20%) and has high volumes of distribution in mice (95.9 l/kg).
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Oxazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenyl-1,3-oxazoles
Alternative Parents
Benzoxazoles Phenoxy compounds Phenol ethers Alkyl aryl ethers N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenyl-1,3-oxazole - Benzoxazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Hydrochloride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Product Properties
ALogP
5.336
Rotatable Bond
11
Names and Identifiers
IUPAC Name
6-(3-pyrrolidin-1-ylpropoxy)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazole;dihydrochloride
INCHI
InChI=1S/C27H35N3O3.2ClH/c1-2-14-29(13-1)17-5-19-31-23-9-7-22(8-10-23)27-28-25-12-11-24(21-26(25)33-27)32-20-6-18-30-15-3-4-16-30;;/h7-12,21H,1-6,13-20H2;2*1H
InChIKey
DQOUZINBHKWGGM-UHFFFAOYSA-N
Smiles
C1CCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(O3)C=C(C=C4)OCCCN5CCCC5.Cl.Cl
Isomeric SMILES
C1CCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(O3)C=C(C=C4)OCCCN5CCCC5.Cl.Cl
PubChem CID
72698607
Molecular Weight
522.51
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mg / mL) Max Solubility
3
DMSO(mM) Max Solubility
5.7415169087673
Water(mg / mL) Max Solubility
100
Water(mM) Max Solubility
191.38389695891
Molecular Weight
522.500 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
11
Exact Mass
521.221 Da
Monoisotopic Mass
521.221 Da
Topological Polar Surface Area
51.000 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
559.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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