General Information of the Compound
Compound ID
CP0554139
Compound Name
US9062048, 34
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Formula
C22H25F6N5O2
Molecular Weight
505.463
Canonical SMILES
OC([C@H]1CC[C@H](CC1)N1CC(C1)NC(=O)CNc1ncnc2ccc(cc12)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C22H25F6N5O2/c23-21(24,25)13-3-6-17-16(7-13)20(31-11-30-17)29-8-18(34)32-14-9-33(10-14)15-4-1-12(2-5-15)19(35)22(26,27)28/h3,6-7,11-12,14-15,19,35H,1-2,4-5,8-10H2,(H,32,34)(H,29,30,31)/t12-,15+,19?
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InChIKey
UGPDICGCZGEZCD-ZHDLXYNCSA-N
Physicochemical Property
logP
3.3429
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
90.38
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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).

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PubChem ID
SID: 131535495
ChEMBL ID
CHEMBL3704053
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 = 73 nM
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