General Information of the Compound
Compound ID
CP0498567
Compound Name
8-(4-tert-butylbenzoyl)-3-(2-(4-(1,5-diethyl-4-methyl-1H-pyrazol-3-yl)piperidin-1-yl)-2-oxoethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
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Structure
Formula
C39H52N6O3
Molecular Weight
652.884
Canonical SMILES
CCc1c(C)c(nn1CC)C1CCN(CC1)C(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C(C)(C)C)C1=O
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InChI
InChI=1S/C39H52N6O3/c1-7-33-28(3)35(40-45(33)8-2)29-18-22-41(23-19-29)34(46)26-43-27-44(32-12-10-9-11-13-32)39(37(43)48)20-24-42(25-21-39)36(47)30-14-16-31(17-15-30)38(4,5)6/h9-17,29H,7-8,18-27H2,1-6H3
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InChIKey
OOIPAMWXAMJXGE-UHFFFAOYSA-N
Physicochemical Property
logP
5.75862
Rotatable Bonds
7
Heavy Atom Count
48
Polar Areas
81.99
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
48

"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: 53324640
ChEMBL ID
CHEMBL1629907
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 = 5400 nM
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