General Information of the Compound
Compound ID
CP0483736
Compound Name
1-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpyridazin-3-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
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Formula
C24H22F4N4O2
Molecular Weight
474.458
Canonical SMILES
Cc1c(Cc2cc(F)cc(c2)C(F)(F)F)cnnc1N1CCc2c1cccc2C(=O)NCCO
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InChI
InChI=1S/C24H22F4N4O2/c1-14-16(9-15-10-17(24(26,27)28)12-18(25)11-15)13-30-31-22(14)32-7-5-19-20(3-2-4-21(19)32)23(34)29-6-8-33/h2-4,10-13,33H,5-9H2,1H3,(H,29,34)
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InChIKey
VJGKTMHHHVVRJT-UHFFFAOYSA-N
Physicochemical Property
logP
3.95002
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
78.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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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ChEMBL ID
CHEMBL4789517
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: PT02436, G-protein coupled receptor 52
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 754 nM
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