General Information of the Compound
Compound ID
CP0506928
Compound Name
US9062048, 42
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Formula
C29H33F3N6O3
Molecular Weight
570.616
Canonical SMILES
CN([C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F)C(=O)OCc1ccccc1
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InChI
InChI=1S/C29H33F3N6O3/c1-37(28(40)41-17-19-5-3-2-4-6-19)22-8-10-23(11-9-22)38-15-21(16-38)36-26(39)14-33-27-24-13-20(29(30,31)32)7-12-25(24)34-18-35-27/h2-7,12-13,18,21-23H,8-11,14-17H2,1H3,(H,36,39)(H,33,34,35)/t22-,23+
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InChIKey
FWUOVNKWKBCTHG-ZRZAMGCNSA-N
Physicochemical Property
logP
4.4407
Rotatable Bonds
8
Heavy Atom Count
41
Polar Areas
99.69
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
41

"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: 131535908
ChEMBL ID
CHEMBL3704060
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 = 210 nM
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