General Information of the Compound
Compound ID
CP0543859
Compound Name
tert-butyl N-[4-[[2-[8-(4-cyclohexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]butyl]carbamate
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Structure
Formula
C37H51N5O5
Molecular Weight
645.845
Canonical SMILES
CC(C)(C)OC(=O)NCCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)c2ccc(cc2)C2CCCCC2)C1=O
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InChI
InChI=1S/C37H51N5O5/c1-36(2,3)47-35(46)39-23-11-10-22-38-32(43)26-41-27-42(31-14-8-5-9-15-31)37(34(41)45)20-24-40(25-21-37)33(44)30-18-16-29(17-19-30)28-12-6-4-7-13-28/h5,8-9,14-19,28H,4,6-7,10-13,20-27H2,1-3H3,(H,38,43)(H,39,46)
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InChIKey
ZDGXEEXFKRKORW-UHFFFAOYSA-N
Physicochemical Property
logP
5.4365
Rotatable Bonds
10
Heavy Atom Count
47
Polar Areas
111.29
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
47

"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: 53317351
ChEMBL ID
CHEMBL1631053
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 = 4600 nM
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