General Information of the Compound
Compound ID
CP0546778
Compound Name
N-[6-[5-(benzylamino)-6-chloropyridin-3-yl]-1,3-benzothiazol-2-yl]acetamide
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Structure
Formula
C21H17ClN4OS
Molecular Weight
408.914
Canonical SMILES
CC(=O)Nc1nc2ccc(cc2s1)-c1cnc(Cl)c(NCc2ccccc2)c1
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InChI
InChI=1S/C21H17ClN4OS/c1-13(27)25-21-26-17-8-7-15(10-19(17)28-21)16-9-18(20(22)24-12-16)23-11-14-5-3-2-4-6-14/h2-10,12,23H,11H2,1H3,(H,25,26,27)
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InChIKey
LMMYZDOSQIYPHS-UHFFFAOYSA-N
Physicochemical Property
logP
5.5822
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
66.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 122185878
ChEMBL ID
CHEMBL3604620
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 = 940 nM
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