General Information of the Compound
Compound ID
CP0919947
Compound Name
rac-3-[Bis(4-fluorophenyl)methyl]-1-(2,6-dimethoxybenzyl)piperidin-4-one hydrochloride
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Structure
Formula
C27H28ClF2NO3
Molecular Weight
487.974
Canonical SMILES
COc1cccc(OC)c1CN1CCC(=O)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
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InChI
InChI=1S/C27H27F2NO3.ClH/c1-32-25-4-3-5-26(33-2)23(25)17-30-15-14-24(31)22(16-30)27(18-6-10-20(28)11-7-18)19-8-12-21(29)13-9-19;/h3-13,22,27H,14-17H2,1-2H3;1H
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InChIKey
IKZNGGYCNDPMBX-UHFFFAOYSA-N
Physicochemical Property
logP
5.6269
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
38.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 56681949
ChEMBL ID
CHEMBL1817887
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 = 2.3 nM
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