General Information of the Compound
Compound ID
CP0374460
Compound Name
1-[1-(4-Fluoro-benzyl)-piperidin-4-ylmethyl]-3-[3-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
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Structure
Formula
C22H26FN7O
Molecular Weight
423.496
Canonical SMILES
Cn1nnnc1-c1cccc(NC(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)c1
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InChI
InChI=1S/C22H26FN7O/c1-29-21(26-27-28-29)18-3-2-4-20(13-18)25-22(31)24-14-16-9-11-30(12-10-16)15-17-5-7-19(23)8-6-17/h2-8,13,16H,9-12,14-15H2,1H3,(H2,24,25,31)
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InChIKey
JNXCEDLVZXRHDH-UHFFFAOYSA-N
Physicochemical Property
logP
3.0499
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
87.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 44390858
ChEMBL ID
CHEMBL180534
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: PT01215, C-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 54 nM
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