General Information of the Compound
Compound ID
CP0396349
Compound Name
4-(9H-carbazol-4-yloxy)-1-[2-(2-methoxyphenoxy)ethylamino]butan-2-ol
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Structure
Formula
C25H28N2O4
Molecular Weight
420.509
Canonical SMILES
COc1ccccc1OCCNCC(O)CCOc1cccc2[nH]c3ccccc3c12
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InChI
InChI=1S/C25H28N2O4/c1-29-22-10-4-5-11-23(22)31-16-14-26-17-18(28)13-15-30-24-12-6-9-21-25(24)19-7-2-3-8-20(19)27-21/h2-12,18,26-28H,13-17H2,1H3
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InChIKey
OHYHNEODRHJYSS-UHFFFAOYSA-N
Physicochemical Property
logP
4.1281
Rotatable Bonds
11
Heavy Atom Count
31
Polar Areas
75.74
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 71158523
ChEMBL ID
CHEMBL2440787
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03343, Toll-like receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v Homo sapiens (Human)  1
1
IC50 = 32550 nM
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