General Information of the Compound
Compound ID
CP0039571
Compound Name
1-{4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}-2-propanone
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Structure
Formula
C17H17F3N2O
Molecular Weight
322.33
Canonical SMILES
CC(=O)Cc1ccc(cc1)-n1nc(c2CCCCc12)C(F)(F)F
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InChI
InChI=1S/C17H17F3N2O/c1-11(23)10-12-6-8-13(9-7-12)22-15-5-3-2-4-14(15)16(21-22)17(18,19)20/h6-9H,2-5,10H2,1H3
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InChIKey
GLEVYNXKNNNUSS-UHFFFAOYSA-N
Physicochemical Property
logP
3.9014
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
34.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 24827043
SID: 49848442
ChEMBL ID
CHEMBL1649675
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: PT01829, Glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 3981.07 nM
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   LI
   LO
   TS