General Information of the Compound
Compound ID
CP0446628
Compound Name
3-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
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Structure
Formula
C23H25FN4O3
Molecular Weight
424.476
Canonical SMILES
Cn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCN1CCOCC1
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InChI
InChI=1S/C23H25FN4O3/c1-27-21(7-8-25-27)20-16-19(26-23(29)17-3-2-4-18(24)15-17)5-6-22(20)31-14-11-28-9-12-30-13-10-28/h2-8,15-16H,9-14H2,1H3,(H,26,29)
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InChIKey
HHVFTJYXWSFDDY-UHFFFAOYSA-N
Physicochemical Property
logP
3.1895
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
68.62
Hydrogen Bond Donor Count
1
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: 11553617
SID: 16655856
ChEMBL ID
CHEMBL1083751
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS