General Information of the Compound
Compound ID
CP0409994
Compound Name
2-(8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-(methylsulfonamido)ethyl)acetamide
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Structure
Formula
C29H39N5O5S
Molecular Weight
569.728
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)NCCNS(C)(=O)=O)C2=O)c1ccccc1
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InChI
InChI=1S/C29H39N5O5S/c1-28(2,3)23-12-10-22(11-13-23)26(36)32-18-14-29(15-19-32)27(37)33(21-34(29)24-8-6-5-7-9-24)20-25(35)30-16-17-31-40(4,38)39/h5-13,31H,14-21H2,1-4H3,(H,30,35)
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InChIKey
FKSDEPSDAZPAQK-UHFFFAOYSA-N
Physicochemical Property
logP
1.9306
Rotatable Bonds
8
Heavy Atom Count
40
Polar Areas
119.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 53325198
ChEMBL ID
CHEMBL1631028
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 = 49000 nM
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