General Information of the Compound
Compound ID
CP0553199
Compound Name
ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-1-yl]acetate
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Formula
C19H21F3N2O2
Molecular Weight
366.383
Canonical SMILES
CCOC(=O)Cn1nc(c2CCCCCc12)-c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C19H21F3N2O2/c1-2-26-17(25)12-24-16-7-5-3-4-6-15(16)18(23-24)13-8-10-14(11-9-13)19(20,21)22/h8-11H,2-7,12H2,1H3
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InChIKey
WOERTJPEDOUEDS-UHFFFAOYSA-N
Physicochemical Property
logP
4.4009
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
44.12
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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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ChEMBL ID
CHEMBL4878260
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: PT04908, Transient receptor potential cation channel subfamily M member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 13 nM
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