General Information of the Compound
Compound ID
CP0408552
Compound Name
1-(9H-carbazol-4-yloxy)-3-(4-phenylanilino)propan-2-ol
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Structure
Formula
C27H24N2O2
Molecular Weight
408.501
Canonical SMILES
OC(CNc1ccc(cc1)-c1ccccc1)COc1cccc2[nH]c3ccccc3c12
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InChI
InChI=1S/C27H24N2O2/c30-22(17-28-21-15-13-20(14-16-21)19-7-2-1-3-8-19)18-31-26-12-6-11-25-27(26)23-9-4-5-10-24(23)29-25/h1-16,22,28-30H,17-18H2
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InChIKey
KULGSXAPQGZJEO-UHFFFAOYSA-N
Physicochemical Property
logP
5.8399
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
57.28
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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: 145958212
ChEMBL ID
CHEMBL4161940
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 = 21710 nM
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