General Information of the Compound
Compound ID
CP0379120
Compound Name
N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
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Structure
Formula
C22H32N4O3
Molecular Weight
400.523
Canonical SMILES
COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(C)n(C)n1
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InChI
InChI=1S/C22H32N4O3/c1-15(2)26-10-8-19(9-11-26)29-21-13-17(6-7-20(21)28-5)22(27)23-14-18-12-16(3)25(4)24-18/h6-7,12-13,15,19H,8-11,14H2,1-5H3,(H,23,27)
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InChIKey
GJPFZJGHXVFJQY-UHFFFAOYSA-N
Physicochemical Property
logP
2.91872
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
68.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 42515059
ChEMBL ID
CHEMBL3186365
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: PT03899, High affinity choline transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 2510 nM
   TI
   LI
   LO
   TS
2
IC50 = 8090 nM
   TI
   LI
   LO
   TS