General Information of the Compound
Compound ID
CP0555584
Compound Name
US9062048, 11
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Formula
C25H29F3N6O2
Molecular Weight
502.541
Canonical SMILES
FC(F)(F)c1ccc2ncnc(NCC(=O)NC3CN(C3)[C@@H]3CC[C@@H](CC3)C3CC=CC(=O)N3)c2c1
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InChI
InChI=1S/C25H29F3N6O2/c26-25(27,28)16-6-9-21-19(10-16)24(31-14-30-21)29-11-23(36)32-17-12-34(13-17)18-7-4-15(5-8-18)20-2-1-3-22(35)33-20/h1,3,6,9-10,14-15,17-18,20H,2,4-5,7-8,11-13H2,(H,32,36)(H,33,35)(H,29,30,31)/t15-,18+,20?
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InChIKey
RFKJNPIHHOIIIS-DKPLGNQGSA-N
Physicochemical Property
logP
2.8644
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
99.25
Hydrogen Bond Donor Count
3
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: 131534622
ChEMBL ID
CHEMBL3704030
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 = 12 nM
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