General Information of the Compound
Compound ID
CP0407984
Compound Name
8-(4-tert-butylbenzoyl)-3-(2-(3-methylpiperidin-1-yl)-2-oxoethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
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Structure
Formula
C32H42N4O3
Molecular Weight
530.713
Canonical SMILES
CC1CCCN(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/C32H42N4O3/c1-24-9-8-18-34(21-24)28(37)22-35-23-36(27-10-6-5-7-11-27)32(30(35)39)16-19-33(20-17-32)29(38)25-12-14-26(15-13-25)31(2,3)4/h5-7,10-15,24H,8-9,16-23H2,1-4H3
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InChIKey
WBQGXOLRCUSPNY-UHFFFAOYSA-N
Physicochemical Property
logP
4.5237
Rotatable Bonds
4
Heavy Atom Count
39
Polar Areas
64.17
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
39

"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: 53323926
ChEMBL ID
CHEMBL1631074
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 = 12000 nM
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