General Information of the Compound
Compound ID
CP0532187
Compound Name
US8906911, 22
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Structure
Formula
C26H35F3N4O3
Molecular Weight
508.585
Canonical SMILES
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@]2(C1)C(=O)N1C[C@@H]2C[C@H]1CN2c1cccc(n1)C(F)(F)F
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InChI
InChI=1S/C26H35F3N4O3/c1-35-21-15-36-9-7-20(21)30-17-10-16-4-3-8-25(16,12-17)24(34)33-14-18-11-19(33)13-32(18)23-6-2-5-22(31-23)26(27,28)29/h2,5-6,16-21,30H,3-4,7-15H2,1H3/t16-,17-,18+,19+,20+,21-,25-/m1/s1
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InChIKey
IBSQUVZGKOFZKE-YPPVKOAUSA-N
Physicochemical Property
logP
3.2323
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
66.93
Hydrogen Bond Donor Count
1
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
CID: 89823621
ChEMBL ID
CHEMBL3650367
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: PT01021, C-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 153 nM
   TI
   LI
   LO
   TS
2
Ki = 120 nM
   TI
   LI
   LO
   TS