General Information of the Compound
Compound ID
CP0565601
Compound Name
US8906911, 17
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Structure
Formula
C27H35F4N3O3
Molecular Weight
525.587
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(c1F)C(F)(F)F
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InChI
InChI=1S/C27H35F4N3O3/c1-36-23-15-37-9-7-21(23)32-17-10-16-4-3-8-26(16,12-17)25(35)34-14-18-11-19(34)13-33(18)22-6-2-5-20(24(22)28)27(29,30)31/h2,5-6,16-19,21,23,32H,3-4,7-15H2,1H3/t16-,17-,18+,19+,21+,23-,26-/m1/s1
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InChIKey
RGABVCWZWGAKHB-ZRYQRBJQSA-N
Physicochemical Property
logP
3.9764
Rotatable Bonds
5
Heavy Atom Count
37
Polar Areas
54.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 89823502
ChEMBL ID
CHEMBL3650362
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)  1
1
IC50 = 1290 nM
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   LI
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