General Information of the Compound
Compound ID
CP0437340
Compound Name
2-(8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(4-hydroxybutyl)acetamide
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Structure
Formula
C32H42N4O4
Molecular Weight
546.712
Canonical SMILES
OCCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
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InChI
InChI=1S/C32H42N4O4/c37-22-8-7-19-33-29(38)23-35-24-36(28-11-5-2-6-12-28)32(31(35)40)17-20-34(21-18-32)30(39)27-15-13-26(14-16-27)25-9-3-1-4-10-25/h2,5-6,11-16,25,37H,1,3-4,7-10,17-24H2,(H,33,38)
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InChIKey
ZWMWCOFFKCZTIU-UHFFFAOYSA-N
Physicochemical Property
logP
3.9041
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
93.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 53319956
ChEMBL ID
CHEMBL1631048
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 = 10300 nM
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