General Information of the Compound
Compound ID
CP0535239
Compound Name
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-phenylthiophene-2-carboxamide
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Structure
Formula
C23H26N4OS2
Molecular Weight
438.622
Canonical SMILES
CN1CCN(CC1)c1sc(NC(=O)c2cc(cs2)-c2ccccc2)nc1C1CCC1
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InChI
InChI=1S/C23H26N4OS2/c1-26-10-12-27(13-11-26)22-20(17-8-5-9-17)24-23(30-22)25-21(28)19-14-18(15-29-19)16-6-3-2-4-7-16/h2-4,6-7,14-15,17H,5,8-13H2,1H3,(H,24,25,28)
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InChIKey
OZGDPXLICHFJIT-UHFFFAOYSA-N
Physicochemical Property
logP
5.1432
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
48.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 155526974
ChEMBL ID
CHEMBL4459428
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: PT03081, Transient receptor potential cation channel subfamily V member 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 240 nM
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