General Information of the Compound
Compound ID
CP0345231
Compound Name
8-(4-tert-butylbenzoyl)-3-(2-oxo-2-(piperidin-1-yl)ethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
    Show/Hide
Structure
Formula
C31H40N4O3
Molecular Weight
516.686
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)N1CCCCC1)C2=O)c1ccccc1
    Show/Hide
InChI
InChI=1S/C31H40N4O3/c1-30(2,3)25-14-12-24(13-15-25)28(37)33-20-16-31(17-21-33)29(38)34(22-27(36)32-18-8-5-9-19-32)23-35(31)26-10-6-4-7-11-26/h4,6-7,10-15H,5,8-9,16-23H2,1-3H3
    Show/Hide
InChIKey
BNIJUNMGPGDSQV-UHFFFAOYSA-N
Physicochemical Property
logP
4.2777
Rotatable Bonds
4
Heavy Atom Count
38
Polar Areas
64.17
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
38

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 4573798
SID: 85234353
ChEMBL ID
CHEMBL468523
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 = 2500 nM
   TI
   LI
   LO
   TS