General Information of the Compound
Compound ID
CP0488802
Compound Name
US9062048, 58
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Formula
C26H28F3N5O2
Molecular Weight
499.537
Canonical SMILES
FC(F)(F)c1ccc2nccc(NCC(=O)NC3CN(C3)[C@H]3CC[C@H](CC3)n3ccccc3=O)c2c1
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InChI
InChI=1S/C26H28F3N5O2/c27-26(28,29)17-4-9-22-21(13-17)23(10-11-30-22)31-14-24(35)32-18-15-33(16-18)19-5-7-20(8-6-19)34-12-2-1-3-25(34)36/h1-4,9-13,18-20H,5-8,14-16H2,(H,30,31)(H,32,35)/t19-,20+
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InChIKey
HWIXSXBPXFWGQM-BGYRXZFFSA-N
Physicochemical Property
logP
3.8115
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
79.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
36

"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
SID: 131536338
ChEMBL ID
CHEMBL3704076
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 = 91 nM
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