General Information of the Compound
Compound ID
CP0563237
Compound Name
6-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]hexanoic acid
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Structure
Formula
C31H54N10O2
Molecular Weight
598.841
Canonical SMILES
Cc1cc(NC2CCN(CCCCCC(O)=O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
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InChI
InChI=1S/C31H54N10O2/c1-25-22-29(36-27-13-20-40(21-14-27)18-7-3-6-12-30(42)43)37-31(35-25)34-23-28-24-41(39-38-28)19-9-16-32-15-8-17-33-26-10-4-2-5-11-26/h22,24,26-27,32-33H,2-21,23H2,1H3,(H,42,43)(H2,34,35,36,37)
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InChIKey
BGWVIRKHCVANHG-UHFFFAOYSA-N
Physicochemical Property
logP
3.80202
Rotatable Bonds
20
Heavy Atom Count
43
Polar Areas
145.15
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
11
Complexity
43

"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: 137643115
ChEMBL ID
CHEMBL4090175
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 70.4 nM
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