General Information of the Compound
Compound ID
CP0409998
Compound Name
8-(4-cyclohexylbenzoyl)-3-(2-(3-ethylpiperidin-1-yl)-2-oxoethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
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Structure
Formula
C35H46N4O3
Molecular Weight
570.778
Canonical SMILES
CCC1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
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InChI
InChI=1S/C35H46N4O3/c1-2-27-10-9-21-37(24-27)32(40)25-38-26-39(31-13-7-4-8-14-31)35(34(38)42)19-22-36(23-20-35)33(41)30-17-15-29(16-18-30)28-11-5-3-6-12-28/h4,7-8,13-18,27-28H,2-3,5-6,9-12,19-26H2,1H3
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InChIKey
YWPTXQVIYVNKRK-UHFFFAOYSA-N
Physicochemical Property
logP
5.664
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
64.17
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
42

"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: 53322582
ChEMBL ID
CHEMBL1631072
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: PT04639, NPC1-like intracellular cholesterol transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2600 nM
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