General Information of the Compound
Compound ID
CP0553736
Compound Name
4-(((2-(trifluoromethyl)benzyl)(cyclohexylmethyl)amino)methyl)-N-(naphthalen-1-yl)thiazol-2-amine
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Structure
Formula
C29H30F3N3S
Molecular Weight
509.641
Canonical SMILES
FC(F)(F)c1ccccc1CN(CC1CCCCC1)Cc1csc(Nc2cccc3ccccc23)n1
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InChI
InChI=1S/C29H30F3N3S/c30-29(31,32)26-15-7-5-12-23(26)18-35(17-21-9-2-1-3-10-21)19-24-20-36-28(33-24)34-27-16-8-13-22-11-4-6-14-25(22)27/h4-8,11-16,20-21H,1-3,9-10,17-19H2,(H,33,34)
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InChIKey
FGUZANXDGBGCBM-UHFFFAOYSA-N
Physicochemical Property
logP
8.6412
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
28.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 44411321
ChEMBL ID
CHEMBL377421
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: PT01508, C-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
IC50 = 14 nM
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