General Information of the Compound
Compound ID
CP0540188
Compound Name
(2E)-3-(1-Benzoylpiperidin-4-yl)-N-{(3R)-1-[(6-fluoro-2-naphthyl)methyl]pyrrolidin-3-yl}acrylamide
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Structure
Formula
C30H32FN3O2
Molecular Weight
485.603
Canonical SMILES
Fc1ccc2cc(CN3CC[C@H](C3)NC(=O)\C=C\C3CCN(CC3)C(=O)c3ccccc3)ccc2c1
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InChI
InChI=1S/C30H32FN3O2/c31-27-10-9-25-18-23(6-8-26(25)19-27)20-33-15-14-28(21-33)32-29(35)11-7-22-12-16-34(17-13-22)30(36)24-4-2-1-3-5-24/h1-11,18-19,22,28H,12-17,20-21H2,(H,32,35)/b11-7+/t28-/m1/s1
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InChIKey
GSABPLXEDGVPNJ-IJMNMRELSA-N
Physicochemical Property
logP
4.778
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 45273619
ChEMBL ID
CHEMBL563303
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
CL000795 300-19 Mus musculus (Mouse)  1
1
IC50 = 900 nM
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