General Information of the Compound
Compound ID
CP0532973
Compound Name
N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[[5-(trifluoromethyl)pyridin-2-yl]methyl]butane-1,4-diamine
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Structure
Formula
C21H27F3N4
Molecular Weight
392.469
Canonical SMILES
NCCCCN(C[C@H]1Cc2ccccc2CN1)Cc1ccc(cn1)C(F)(F)F
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InChI
InChI=1S/C21H27F3N4/c22-21(23,24)18-7-8-19(27-13-18)14-28(10-4-3-9-25)15-20-11-16-5-1-2-6-17(16)12-26-20/h1-2,5-8,13,20,26H,3-4,9-12,14-15,25H2/t20-/m1/s1
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InChIKey
RRXPTIYEBFHHHN-HXUWFJFHSA-N
Physicochemical Property
logP
3.3558
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
54.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 135314164
ChEMBL ID
CHEMBL4162461
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: PT02059, C-X-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 > 33000 nM
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