General Information of the Compound
Compound ID
CP0437341
Compound Name
8-(4-tert-butylbenzoyl)-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
C33H44N4O3
Molecular Weight
544.74
Canonical SMILES
CCC1CCCN(C1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C(C)(C)C)C1=O
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InChI
InChI=1S/C33H44N4O3/c1-5-25-10-9-19-35(22-25)29(38)23-36-24-37(28-11-7-6-8-12-28)33(31(36)40)17-20-34(21-18-33)30(39)26-13-15-27(16-14-26)32(2,3)4/h6-8,11-16,25H,5,9-10,17-24H2,1-4H3
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InChIKey
IRUXBOBIFWAWNZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.9138
Rotatable Bonds
5
Heavy Atom Count
40
Polar Areas
64.17
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
40

"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: 53325208
ChEMBL ID
CHEMBL1631073
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 = 3900 nM
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