General Information of the Compound
Compound ID
CP0699196
Compound Name
3-(2-methylpropyl)-9-(4-phenoxyphenylmethyl)-1-propyl-1,4,9-triazaspiro[5.5]undeca-2,5-dione hydrochloride
    Show/Hide
Structure
Formula
C28H38ClN3O3
Molecular Weight
500.083
Canonical SMILES
CCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
    Show/Hide
InChI
InChI=1S/C28H37N3O3.ClH/c1-4-16-31-26(32)25(19-21(2)3)29-27(33)28(31)14-17-30(18-15-28)20-22-10-12-24(13-11-22)34-23-8-6-5-7-9-23;/h5-13,21,25H,4,14-20H2,1-3H3,(H,29,33);1H
    Show/Hide
InChIKey
OPKLSYUXWNQNIU-UHFFFAOYSA-N
Physicochemical Property
logP
5.0184
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
35

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10228760
SID: 15229747
ChEMBL ID
CHEMBL557150
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: PT01021, C-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 30000 nM
Protein ID: PT00903, C-C chemokine receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 500 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 17 nM
Protein ID: PT02059, C-X-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 30000 nM