General Information of the Compound
Compound ID
CP0534153
Compound Name
4-[bis(4-chlorophenyl)methylsulfinylmethyl]-2-cyclopropyl-1,3-thiazole
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Structure
Formula
C20H17Cl2NOS2
Molecular Weight
422.402
Canonical SMILES
[O-][S+](Cc1csc(n1)C1CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C20H17Cl2NOS2/c21-16-7-3-13(4-8-16)19(14-5-9-17(22)10-6-14)26(24)12-18-11-25-20(23-18)15-1-2-15/h3-11,15,19H,1-2,12H2
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InChIKey
XCFQYMQSUBGKCQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.3656
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
35.95
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 155516776
ChEMBL ID
CHEMBL4443822
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 = 14000 nM
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