General Information of the Compound
Compound ID
CP0550555
Compound Name
US9062048, 121
    Show/Hide
Formula
C23H30F3N5O2
Molecular Weight
465.52
Canonical SMILES
COCC[C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C23H30F3N5O2/c1-33-9-8-15-2-5-18(6-3-15)31-12-17(13-31)30-21(32)11-27-22-19-10-16(23(24,25)26)4-7-20(19)28-14-29-22/h4,7,10,14-15,17-18H,2-3,5-6,8-9,11-13H2,1H3,(H,30,32)(H,27,28,29)/t15-,18+
    Show/Hide
InChIKey
ZEBUJCZHXXTNIW-RHNCMZPLSA-N
Physicochemical Property
logP
3.4562
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
79.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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
ChEMBL ID
CHEMBL3704129
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: PT05251, C-C chemokine receptor-like 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 98 nM
   TI
   LI
   LO
   TS