General Information of the Compound
Compound ID
CP0427346
Compound Name
N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-2-phenylacetamide
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Structure
Formula
C22H18FN3O
Molecular Weight
359.404
Canonical SMILES
Fc1ccc(cc1)-n1ncc2cc(CNC(=O)Cc3ccccc3)ccc12
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InChI
InChI=1S/C22H18FN3O/c23-19-7-9-20(10-8-19)26-21-11-6-17(12-18(21)15-25-26)14-24-22(27)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,24,27)
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InChIKey
ZBFBIJHQOZOWOJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.0235
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
46.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 45267523
ChEMBL ID
CHEMBL561872
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: PT04361, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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