General Information of the Compound
Compound ID
CP0534156
Compound Name
4-(benzhydrylsulfinylmethyl)-2-butyl-1,3-thiazole
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Structure
Formula
C21H23NOS2
Molecular Weight
369.555
Canonical SMILES
CCCCc1nc(C[S+]([O-])C(c2ccccc2)c2ccccc2)cs1
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InChI
InChI=1S/C21H23NOS2/c1-2-3-14-20-22-19(15-24-20)16-25(23)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15,21H,2-3,14,16H2,1H3
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InChIKey
AHEMKXYEYXFPND-UHFFFAOYSA-N
Physicochemical Property
logP
5.524
Rotatable Bonds
8
Heavy Atom Count
25
Polar Areas
35.95
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 155534741
ChEMBL ID
CHEMBL4470744
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13500 nM
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