General Information of the Compound
Compound ID
CP0862255
Compound Name
2-fluoro-5-(4-(2-fluorophenyl)piperazin-1-ylsulfonyl)-N-(4-isopropylphenyl)benzamide
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Structure
Formula
C26H27F2N3O3S
Molecular Weight
499.583
Canonical SMILES
CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2F)cc1
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InChI
InChI=1S/C26H27F2N3O3S/c1-18(2)19-7-9-20(10-8-19)29-26(32)22-17-21(11-12-23(22)27)35(33,34)31-15-13-30(14-16-31)25-6-4-3-5-24(25)28/h3-12,17-18H,13-16H2,1-2H3,(H,29,32)
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InChIKey
AQAFRSVHSMASCP-UHFFFAOYSA-N
Physicochemical Property
logP
4.8514
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
69.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 4408483
ChEMBL ID
CHEMBL4169997
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: PT02397, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 > 10000 nM
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