General Information of the Compound
Compound ID
CP0561779
Compound Name
1-(9H-carbazol-4-yloxy)-3-(naphthalen-2-ylamino)propan-2-ol
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Structure
Formula
C25H22N2O2
Molecular Weight
382.463
Canonical SMILES
OC(CNc1ccc2ccccc2c1)COc1cccc2[nH]c3ccccc3c12
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InChI
InChI=1S/C25H22N2O2/c28-20(15-26-19-13-12-17-6-1-2-7-18(17)14-19)16-29-24-11-5-10-23-25(24)21-8-3-4-9-22(21)27-23/h1-14,20,26-28H,15-16H2
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InChIKey
DRWCWMYWMHNSHB-UHFFFAOYSA-N
Physicochemical Property
logP
5.3261
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
57.28
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 145955041
ChEMBL ID
CHEMBL4168489
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 = 28530 nM
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